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Please note: The copyrights to these publications are held by their publishers. The pdf-files provided here may be used as single copies for personal use only, as if they were reprints provided by mail. They may not be reposted on other web sites or used for any other purpose without the express permission of the appropriate publishers.





Full Papers and Book Chapters


2017


167.
Bonus, M., Sommerfeld, A., Gohlke, H., Häussinger, D.
Evidence for functional selectivity in TUDC- and norUDCA-induced signal transduction via α5β1 integrin towards choleresis.
Submitted 2017.



166.
Mulnaes, D., Gohlke, H.
TopScore: Using deep neural networks and large diverse datasets for accurate protein model quality assessment.
Submitted 2017.



165.
Gu, Q., Zhang, Z., Gertzen, C.G.W., Häussinger, D., Gohlke, H., Münk, C.
Evolutionarily conserved interactions of HIV-1 and FIV Vifs with Cullin 5.
Submitted 2017.



164.
Gertzen, C.G.W., Keitel, V., Seidel, C.A.M., Gohlke, H.
Unravelling the di- and oligomerization interfaces of the G protein coupled bile acid receptor TGR5 via integrative modeling.
Submitted 2017.



163.
Pfleger, C., Minges, A., Boehm, M., McClendon, C.L., Torella, R., Gohlke, H.
Ensemble- and rigidity theory-based perturbation approach to analyze dynamic allostery.
Submitted 2017.



162.
Rehberg, N., Akone, H., Ioerger, T., Erlenkamp, G., Gohlke, H., Proksch, P., Kalscheuer, R.
Chlorflavonin targets acetohydroxyacid synthase catalytic subunit IlvB1 for synergistic killing of Mycobacterium tuberculosis.
Submitted 2017.



161.
Bhatia, S., Diedrich, D., Frieg, B., Stein, S., Bopp, B., Lang, F., Zang, T., Kroeger, T., Ernst, T., Kögler, G., Krieg, A., Lüdeke, S., Kunkel, H., Rodrigues Moita, A.J., Kassack, M.U., Marquardt, V., Remke, M., Grez, M., Hochhaus, A., Borkhardt, A., Groth, G., Nagel-Steger, L., Jose, J., Kurz, T., Gohlke, H., Hansen, F.K., Hauer, J.
Targeting HSP90 dimerization via the C-terminus is effective in imatinib resistant CML and lacks heat shock response induction.
Submitted 2017.



160.
Rao, V.G., Yogesha, M., Martis, E.A.F., Coutinho, E.C., Gohlke, H., Chidangil, S., Dongre, P.M., D'Souza, J.S.
Ciliary MYCBP-1 is a member of the RIIα superfamily.
Submitted 2017.



159. Sanabria, H., Rodnin, D., Hemmen, K., Peulen, T.O., Felekyan, S., Fleissner, M.A., Dimura, M., Koberling, F., Kühnemuth, R., Hubbell, W.L., Gohlke, H., Seidel, C.A.M.
Dynamics and function of transient states in single enzyme molecules.
Submitted 2017.


158. Kalinin, S., Fulle, S., Kuehnemuth, R., Sindbert, S., Felekyan, S., Gohlke, H., Seidel, C.A.M.
Diffusion with traps: Experiment, simulation, and theory to describe the dynamics of flexibly linked fluorophores in biomolecular FRET.
Submitted 2017.


157.
Hanke, C.A., Gohlke, H.
Tertiary interactions in the unbound guanine-sensing riboswitch focus functional conformational variability on the binding site.
J. Chem. Inf. Model. 2017, in press.



156.
Wallot-Hieke, N., Verma, N., Schlütermann, D., Berleth, N., Deitersen, J., Böhler, P., Stuhldreier, F., Wu, W., Peter, C., Gohlke, H., Mizushima, N., Stork, B.
Systematic analysis of ATG13 domain requirements for autophagy induction.
Autophagy 2017, in press.



155.
Skoczinski, P., Volkenborn, K., Fulton, A., Bhadauriya, A., Nutschel, C., Gohlke, H., Knapp, A., Jaeger, K.-E.
Contribution of single amino acid and codon substitutions to the production and secretion of a lipase by Bacillus subtilis.
Microb. Cell Fact. 2017, 16, 160. [PDF]



154.
Dick, M., Erlenkamp, G., Nguyen, G.T.T., Förster, K., Groth, G., Gohlke, H.
Pyrazolidine-3,5-dione-based inhibitors of phosphoenolpyruvate carboxylase as new class of potential C4 plant herbicides.
FEBS Lett. 2017, DOI: 10.1002/1873-3468.12842 .



153.
Dröge, C., Bonus, M., Baumann, U., Klindt, C., Lainka, E., Kathemann, S., Brinkert, F., Grabhorn, E., Wenning, D., Fichtner, A., Gotthardt, D.N., Weiss, K.H., McKiernan, P., Puri, R.D., Verma, I.C., Kluge, S., Gohlke, H., Schmitt, L., Kubitz, R., Häussinger, D., Keitel, V.
Sequencing of FIC1, BSEP and MDR3 in 427 unrelated patients with cholestasis revealed 154 different genetic variants.
J. Hepatol. 2017, DOI: 10.1016/j.jhep.2017.07.004 .



152.
Ciupka, D., Gohlke, H.
On the potential alternate binding change mechanism in a dimeric structure of Pyruvate Phosphate Dikinase.
Sci. Rep. 2017, 7, 8020. [PDF]



151.
Bonus, M., Eichler, I., Gohlke, H.
Lipid transport by the ABC transporter MDR3.
Inside 2017, 15, 82-86.



150.
Stenzel, K., Hamacher, A., Hansen, F., Gertzen, C., Senger, J., Marquardt, V., Marek, L., Marek, M., Romier, C., Remke, M., Jung, M., Gohlke, H., Kassack, M., Kurz, T.
Alkoxyurea-based histone deacetylase inhibitors increase cisplatin potency in chemoresistant cancer cell lines.
J. Med. Chem. 2017, 60, 5334-5348. [PDF]



149.
Krieger, V., Hamacher, A., Gertzen, C., Senger, J., Marek, M., Romier, C., Kurz, T., Jung, M., Gohlke, H., Kassack, M., Hansen, F.
Design, multicomponent synthesis, and anticancer activity of a focused histone deacetylase (HDAC) inhibitor library with peptoid-based cap groups.
J. Med. Chem. 2017, 60, 5493-5506. [PDF]



148.
Hanke, C.A., Gohlke, H.
Ligand-mediated and tertiary interactions cooperatively stabilize the P1 region in the guanine-sensing riboswitch.
PLOS ONE 2017, 12, e0179271. [PDF]



147.
Kroeger, T., Frieg, B., Zhang, T., Hansen, F.K., Marmann, A., Proksch, P., Nagel-Steger, L., Groth, G., Smits, S.H.J., Gohlke, H.
EDTA aggregates induce SYPRO Orange-based fluorescence in thermal shift assay.
PLOS ONE 2017, 12, e0177024. [PDF]



146. Gohlke, H., Ben-Shalom, I.Y., Kopitz, H., Pfeiffer-Marek, S., Baringhaus, K.-H.
Rigidity theory-based approximation of vibrational entropy changes upon binding to biomolecules.
J. Chem. Theory Comput. 2017, 13, 1495–1502. [PDF]



145.



144.



143.

Minges, A.R.M, Ciupka, D., Winkler, C., Höppner, A., Gohlke, H., Groth, G.
Structural intermediates and directionality of the swiveling motion of Pyruvate Phosphate Dikinase.
Sci. Rep. 2017, 7, 45389. [PDF]

Hermans, S.M.A., Pfleger, C., Nutschel, C., Hanke, C.A., Gohlke, H.
Rigidity theory for biomolecules: Concepts, software, and applications..
WIREs Comput. Mol. Sci. 2017, 7, e1311. [PDF]

Schanda, J., Lee, C.-W., Wohlan, K., Müller-Kuller, U., Kunkel, H., Quagliano-Lo Coco, I., Stein, S., Metz, A., Koch, J., Lausen, J., Medyouf, H., Gohlke, H., Heuser, M., Eder, M., Grez, M., Scherr, M., Wichmann, C.
Suppression of RUNX1/ETO oncogenic activity by a small molecule inhibitor of tetramerization..
Haematologica 2017, 102, e170-e174. [PDF]
Cover article
wires_cover.jpeg
142. Krieger, V., Ciglia, E, Thoma, R., Vasylyeva, V., Frieg, B., de Sousa Amadeu,, N., Kurz, T., Janiak, C., Gohlke, H., Hansen, F.K.
α-Aminoxy peptoids: A unique peptoid backbone with a preference for cis-amide bonds.
Chem. Eur. J. 2017, 23, 3699-3707. [PDF] Highlighted in Angew. Chemie



141.
Ben-Shalom, I.Y., Pfeiffer-Marek, S., Baringhaus, K.-H., Gohlke, H.
Efficient approximation of ligand rotational and translational entropy changes upon binding for use in MM-PBSA calculations.
J. Chem. Inf. Model. 2017, 57, 170–189. [PDF]



140.
Ghosh, S., Hönscheid, A., Dückers, G., Ginzel, S., Gohlke, H., Gombert, M., Kempkes, B., Klapper, W., Kuhlen, M., Laws, H.-J., Linka, R.M., Meisel, R., Mielke, C., Niehues, T., Schindler, D., Schneider, D., Schuster, F., Schwarz, K., Speckmann, C., Borkhardt, A.
Human RAD52 – a novel player in DNA repair in cancer and immunodeficiency.
Haematologica 2017, 102, e69-e72. [PDF]








2016


139.
Dimura, M., Peulen, T.O., Hanke, C.A., Prakash, A., Gohlke, H., Seidel, C.A.M.
Quantitative FRET studies and integrative modeling unravel the structure and dynamics of biomolecular systems.
Curr. Opin. Struct. Biol. 2016, 40, 163–185. [PDF]



138. Greife, A., Felekyan, S., Ma, Q., Gertzen, C.G.W., Spomer, L., Dimura, M., Peulen, T.O., Wöhler, C., Häussinger, D., Gohlke, H., Keitel, V., Seidel, C.A.M.
Structural assemblies of the di- and oligomeric G-protein coupled receptor TGR5 in live cells: an MFIS-FRET and integrative modeling study.
Sci. Rep. 2016, 6, 36792. [PDF]


137.
Spiegel, J.D., Fulle, S., Kleinschmidt, M., Gohlke, H., Marian, C.
Failure of the IDA in FRET systems at close inter-dye distances is moderated by frequent low κ2 values.
J. Phys. Chem. B 2016, 120, 8845–8862. [PDF]



136.
Diedrich, D., Rodrigues Moita, A.J., Rüther, A., Frieg, B., Reiss, G.J., Hoeppner, A., Kurz, T., Gohlke, H., Lüdeke, S., Kassack, M.U., Hansen, F.K.
α-Aminoxy oligopeptides: synthesis, secondary structure and cytotoxicity of a novel class of anticancer foldamers.
Chem. Eur. J. 2016, 22, 17600–17611. [PDF]



135.
Zhang, Z., Gu, Q., Vasudevan, A.A.J., Hain, A., Kloke, B.-P., Hasheminasab, S., Mulnaes D., Sato, K., Cichutek, K., Häussinger, D., Bravo, I.G., Smits, S.H.J., Gohlke, H., Münk, C.
Determinants of FIV and HIV Vif sensitivity of feline APOBEC3 restriction factors.
Retrovirology 2016, 13, 46. [PDF]



134. Nguyen, G.T.T., Erlenkamp, G., Jäck, O., Küberl, A., Bott, M., Fiorani, F., Gohlke, H., Groth, G.
Chalcone-based selective inhibitors of a C4 plant key enzyme as novel potential herbicides.
Sci. Rep. 2016, 6, 27333. [PDF]


133. Bisterfeld, C., Classen, T., Küberl, I., Henßen, B., Metz, A., Gohlke, H., Pietruszka, J.
Redesigning aldolase stereoselectivity by homologous grafting.
PLOS ONE 2016, 11, e0156525. [PDF]


132. Donner, L., Fälker, K., Gremer, L., Klinker, S., Pagani, G., Ljungberg, L.U., Lothmann, K., Rizzi, F., Schaller, M., Gohlke, H., Willbold, D., Grenegard, M., Elvers, M.
Blood platelets contribute to the formation of amyloid deposits in cerebral vessels via integrin alphaIIbbeta3 induced outside-in signaling and clusterin release.
Sci. Signal. 2016, 9, RA52. [PDF] [Related Commentary]


131. Ioannidis, H., Drakopoulos, A., Tzitzoglaki, C., Homeyer, N., Kolarov, F., Gueka, P., Freudenberger, K., Liolios, C., Gauglitz, G., Cournia, Z., Gohlke, H., Kolocouris, A.
Alchemical free energy calculations and isothermal titration calorimetry measurements of aminoadamantanes bound to the closed state of influenza A/M2TM.
J. Chem. Inf. Model. 2016, 56, 862–876. [PDF]


130. Khosa, S., Hoeppner, A., Gohlke, H., Schmitt, L., Smits, S.H.J.
Structure of the response regulator NsrR from Streptococcus agalactiae, which is involved in lantibiotic resistance.
PLOS ONE 2016, 11, e0149903. [PDF]


129. Rathi, P.C., Fulton, A., Jaeger, K.-E., Gohlke, H.
Application of rigidity theory to the thermostabilization of lipase A from Bacillus subtilis.
PLOS Comp. Biol. 2016, 12, e1004754. [PDF]


128. Diedrich, D., Hamacher, A., Gertzen, C.G.W., Alves Avelar, L.A., Reiss, G.J., Kurz, T., Gohlke, H., Kassack, M.U., Hansen, F.K.
Rational design and diversity-oriented synthesis of peptoid-based selective HDAC6 inhibitors.
Chem. Commun. 2016, 52, 3219-3222. [PDF]


127. Bopp, B., Ciglia, E., Ouald-Chaib, A., Groth, G., Gohlke, H., Jose, J.
Design and biological testing of peptidic dimerization inhibitors of human Hsp90 that target the C-terminal domain.
BBA - Gen. Subjects 2016, 1860, 1043–1055. [PDF]


126. Homeyer, N., Ioannidis, H., Kolarov, F., Gauglitz, G., Zikos, C., Kolocouris, A., Gohlke, H.
Interpreting thermodynamic profiles of aminoadamantane compounds inhibiting the M2 proton channel of influenza A by free energy calculations.
J. Chem. Inf. Model. 2016, 56, 110-126. [PDF]


125. Dick, M., Weiergraeber, O.H., Classen, T., Bisterfeld, C., Bramski, J., Gohlke, H., Pietruszka, J.
Trading off stability against activity in extremophilic aldolases.
Sci. Rep. 2016, 6, 17908. [PDF]

124. Khosa, S., Frieg, B., Mulnaes, D., Kleinschrodt, D., Hoeppner, A., Gohlke, H., Smits, S.H.J.
Structural basis of lantibiotic recognition by the nisin resistance protein from Streptococcus agalactiae.
Sci. Rep. 2016, 6, 18679. [PDF]


123. Frieg, B., Görg, B., Homeyer, N., Keitel, V., Häussinger, D., Gohlke, H.
Molecular mechanisms of glutamine synthetase mutations that lead to clinically relevant pathologies.
PLOS Comp. Biol. 2016, 12, e1004693. [PDF]


122. Frieg, B., Häussinger, D., Gohlke, H.
Towards restoring catalytic activity of glutamine synthetase with a clinically relevant mutation.
in:"Proceedings of the NIC Symposium 2016", Binder, K., Müller, M., Kremer, M., Schnurpfeil, A. (eds.), Jülich, 2016, 97-104. [PDF]


121. Dixit, V.A., Rathi, P.C., S. Bhagat, Gohlke, H., Petersen, R.K., Kristiansen, K., Chakraborti, A.K., Bharatam, P.V.
Design and synthesis of novel Y-shaped barbituric acid derivatives as PPARγ activators.
Eur. J. Med. Chem. 2016, 108, 423-435. [PDF]







2015



120.



119.



118.

Gertzen, C.G.W., Spomer, L., Smits, S.H.J., Häussinger, D., Keitel, V., Gohlke, H.
Mutational mapping of the transmembrane binding site of the G-Protein coupled receptor TGR5 and binding mode prediction of TGR5 agonists.
Eur. J. Med. Chem. 2015, 104, 57-72. [PDF]

Fulle, S., Saini, J.S., Homeyer, N., Gohlke, H.
Complex long-distance effects of mutations that confer linezolid resistance in the large ribosomal subunit.
Nucleic Acids Res. 2015, 43, 7731–7743. [PDF]

Alchab, F., Ettouati, L., Bouaziz, Z., Bollacke, A., Delcros, J.-G., Gertzen, C.G.W., Gohlke, H., Pinaud, N., Marchivie, M., Guillon, J., Fenet, B., Jose, J., Le Borgne, M.
Synthesis, biological evaluation, and molecular modeling of substituted indeno[1,2-b]indoles as inhibitors of human protein kinase CK2.
Pharmaceuticals 2015, 279-302. [PDF]
Cover article
NAR_cover
117. Rathi, P.C., Jaeger, K.-E., Gohlke, H.
Structural rigidity and protein thermostability in variants of lipase A from Bacillus subtilis.
PLOS ONE 2015, 10, e0130289. [PDF]


116. Rathi, P.C., Mulnaes, D., Gohlke, H.
VisualCNA: A GUI for interactive Constraint Network Analysis and protein engineering for improving thermostability.
Bioinformatics 2015, 31, 2394–2396. [PDF]

115. Herkommer, D., Dreisigacker, S., Sergeev, G., Sasse, F., Gohlke, H., Menche, D.
Design, synthesis and biological evaluation of simplified side chain hybrids of the potent actin-binding polyketides rhizopodin and bistramide.
ChemMedChem 2015, 10, 470-489. [PDF]


114. Homeyer, N., Gohlke, H.
Extension of the free energy workflow FEW towards implicit solvent / implicit membrane MM-PBSA calculations.
BBA - Gen. Subjects 2015, 1850, 972–982. [PDF]


113. Hanke, C.A., Gohlke, H.
Force field dependence of riboswitch dynamics.
in: "Computational methods for understanding riboswitches", S.-J. Chen and D.H. Burke-Aguero (eds.), Vol. 553, MIE, Academic Press, 2015, 163-191. [PDF]







2014


112. Frieg, B., Homeyer, N., Gohlke, H.
Glutamine synthetase mutations that cause glutamine deficiency: mechanistic insights from molecular dynamics simulations.
Eur. J. Med. Res. 2014, 19(Suppl 1), S15. [PDF]


111. Bonus, M., Sommerfeld, A., Häussinger, D., Gohlke, H.
α5ß1-Integrins in hepatocytes act as receptors for bile acids with a (nor)ursodeoxycholane scaffold.
Eur. J. Med. Res. 2014, 19(Suppl 1), S13. [PDF]


110. Koch, A., Ma, Q., Frohnapfel, M., Spomer, L., Keitel, V., Gertzen, C.G.W., Gohlke, H., Seidel, C.A.M.
High-precision FRET analysis of the G-protein coupled receptor TGR5 in live cells.
Eur. J. Med. Res. 2014, 19(Suppl 1), S12. [PDF]



109.



108.



107.

Gertzen, C.G.W.,Spomer, L., Schmitz, B., Häussinger, D., Keitel, V., Gohlke, H.
The secondary structure of the TGR5 membrane-proximal C-terminus determines plasma membrane localization and responsiveness towards extracellular ligands.
Eur. J. Med. Res. 2014, 19(Suppl 1), S14. [PDF]

Homeyer, N., Stoll, F., Hillisch, A., Gohlke, H.
Binding free energy calculations for lead optimization: Assessment of their accuracy in an industrial drug design context.
J. Chem. Theory Comput. 2014, 10, 3331−3344. [PDF]

Krüger, D.M., Ignacio Garzon, J., Chacon, P., Gohlke, H.
DrugScorePPI knowledge-based potentials used as scoring and objective function in protein-protein docking.
PLOS ONE 2014, 9, e89466. [PDF]
Cover article
homeyer_cover
106. Rathi, P.C., Hoeffken, H.W., Gohlke, H.
Quality matters: Extension of clusters of residues with good hydrophobic contacts stabilize (hyper)thermophilic proteins.
J. Chem. Inf. Model. 2014, 54, 355–361. [PDF]


105. Hanke, C.A., Gohlke, H.
How tertiary interactions between the L2 and L3 loops affect the dynamics of the distant ligand binding site in the guanine sensing riboswitch.
in:"Proceedings of the NIC Symposium 2014", Binder, K., Münster, G., Kremer, M. (eds.), Jülich, 2014, 99-106. [PDF]


104. Ciglia, E., Vergin, J., Reimann, S., Smits, S.H.J., Schmitt, L., Groth, G., Gohlke, H.
Resolving hot spots in the C-terminal dimerization domain that determine the stability of the molecular chaperone Hsp90.
PLOS ONE 2014, 9, e96031. [PDF]


103. Spomer, L., Gertzen, C.G.W., Schmitz, B., Häussinger, D., Gohlke, H., Keitel, V.
A membrane-proximal, C-terminal alpha-helix is required for TGR5 plasma membrane localization and function.
J. Biol. Chem. 2014, 289, 3689-3702. [PDF]


102. Spanier, L., Ciglia, E., Hansen, F.K., Kuna, K., Frank, W., Gohlke, H., Kurz, T.
Design, synthesis, and conformational analysis of trispyrimidonamides as α-helix mimetics.
J. Org. Chem. 2014, 79, 1582–1593. [PDF]


101. Metz, A., Ciglia, E., Kröger, T., Gohlke, H.
Protein-Protein-Interaktionen nachgeahmt: Strukturbasierte Identifizierung niedermolekularer Inhibitoren.
GIT - Labor-Fachzeitschrift 2014, 8, 33-35. [PDF]


100. Widderich, N., Pittelkow, M., Höppner, A., Mulnaes, D., Buckel, W., Gohlke, H., Smits, S.H.J., Bremer, E.
Molecular dynamics simulations and structure-guided mutagenesis provide insight into the architecture of the catalytic core of the ectoine hydroxylase.
J. Mol. Biol. 2014, 426, 586-600. [PDF]







2013


99. Gohlke, H., Hergert, U., Meyer, T., Mulnaes, D., Grieshaber, M.K., Smits, S.H.J., Schmitt, L.
Binding region of alanopine dehydrogenase predicted by unbiased molecular dynamics simulations of ligand diffusion.
J. Chem. Inf. Model. 2013, 53, 2493–2498. [PDF] Access the recommendation on F1000 Prime


98. Saini, J.S., Homeyer, N., Fulle, S., Gohlke, H.
Determinants of the species-selectivity of oxazolidinone antibiotics targeting the large ribosomal subunit.
Biol. Chem. 2013, 394, 1529-1541. [PDF]



97.



96.



95.

Metz, A., Schanda, J., Grez, M., Wichmann, C., Gohlke, H.
From determinants of RUNX1/ETO tetramerization to small-molecule protein-protein interaction inhibitors targeting acute myeloid leukemia.
J. Chem. Inf. Model. 2013, 53, 2197-2202. [PDF]

Pfleger, C., Gohlke, H.
Efficient and robust analysis of biomacromolecular flexibility using ensembles of network topologies based on fuzzy noncovalent constraints.
Structure 2013, 21, 1725–1734. [PDF]

Krüger, D.M., Gohlke, H.
Proteinstabilität webbasiert analysieren.
Nachrichten aus der Chemie 2013, 61, 909–911. [PDF]
Cover article
Pfleger_cover

94.



93.



92.

Krüger, D.M., Rathi, P.C., Pfleger, C., Gohlke, H.
CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo)stability, and function.
Nucleic Acids Res. 2013, 41, W340-348. [PDF]

Pfleger, C., Rathi, P.C., Klein, D., Radestock, S., Gohlke, H.
Constraint Network Analysis (CNA): A Python software package for efficiently linking biomacromolecular structure, flexibility, (thermo)stability, and function.
J. Chem. Inf. Model. 2013, 53, 1007-1015. [PDF]

Urban, C., Hamacher, A., Partke, H.-J., Roden, M., Schinner, S., Christiansen, E., Due-Hansen, M.E., Ulven, T., Gohlke, H., Kassack, M.
In vitro and mouse in vivo characterization of the potent free fatty acid 1 receptor agonist TUG-469.
N.-S. Arch. Pharmacol. 2013, 386, 1021-1030. [PDF]
Cover article
 CNA web server_cover.gif
91.
Homeyer, N., Gohlke, H.
Recent methodological advances in molecular dynamics simulations and free energy calculations relevant for drug design.
in: "In silico drug discovery and design techniques" , M. Lill (ed.), 2013. [PDF]


90.



89.



88.

Gohlke, H., Schmitz, B., Sommerfeld, A., Reinehr, R., Häussinger, D.
α5ß1-Integrins act as long-searched tauroursodeoxycholic acid receptors in hepatocytes.
in: "XXII International Bile Acid Meeting – Hepatic and Extrahepatic Targets of Bile Acid Signaling. Falk Symposium 184, Vienna, 2012", D. Häussinger (ed.), 2013, 59-62.

Gohlke, H., Schmitz, B., Sommerfeld, A., Reinehr, R., Häussinger, D.
α5ß1-Integrins are sensors for tauroursodeoxycholic acid in hepatocytes.
Hepatology 2013, 57, 1117–1129. [PDF] [Editorial] Access the recommendation on F1000 Prime

Arslan, Z., Wurm, R., Brener, O., Ellinger, P., Nagel-Steger, L., Oesterhelt, F., Schmitt, L., Willbold, D., Wagner, R., Gohlke, H., Smits, S.H.J., Pul, Ü.
Double-strand DNA end-binding and sliding of the toroidal CRISPR-associated protein Csn2.
Nucleic Acids Res. 2013, 41, 6347-6359. [PDF]
Cover article hepatology.png
 
87.



86.



85.

Marek, L., Hamacher, A., Hansen, F., Kuna, K., Gohlke, H., Kassack, M., Kurz, T.
HDAC-inhibitors with a novel connecting unit linker region reveal a selectivity profile for HDAC4 and 5 with improved activity against chemoresistant cancer cells.
J. Med. Chem. 2013, 56, 427–436. [PDF]

Pfleger, C., Radestock, S., Schmidt, E., Gohlke, H.
Global and local indices for characterizing biomolecular flexibility and rigidity.
J. Comput. Chem. 2013, 34, 220-233. [PDF]

Homeyer, N., Gohlke, H.
FEW - A workflow tool for free energy calculations of ligand binding.
J. Comput. Chem. 2013, 34, 965–973. [PDF]
Cover article FlexInd_JCC_2013_Cover.png





2012


84. Krüger, D.M., Jessen, G., Gohlke, H.
How good are state-of-the-art docking tools in predicting ligand binding modes in protein-protein interfaces?
J. Chem. Inf. Model. 2012, 52, 2807-2811. [PDF]

83. Krüger, D.M., Gohlke, H.
Proteindynamik webbasiert analysieren.
Nachrichten aus der Chemie 2012, 60, 1010-1012. [PDF]

82. Gohlke, H., Schlieper, D., Groth, G.
Resolving the negative potential side (n-side) water-accessible proton pathway of F-type ATP synthase by molecular dynamics simulations.
J. Biol. Chem. 2012, 287, 36536-36543. [PDF]

81. Miller, B.R., McGee, T.D., Swails, J.M., Homeyer, N., Gohlke, H., Roitberg, A.E.
MMPBSA.py: An efficient program for end-state free energy calculations.
J. Chem. Theory Comput. 2012, 8, 3314–3321. [PDF]

80. Nisius, B., Gohlke, H.
Alignment-independent comparison of binding sites based on DrugScore potential fields encoded by 3D Zernike descriptors.
J. Chem. Inf. Model. 2012, 52, 2339–2347. [PDF]


79.



78.




77.

Dreisigacker, S., Latek, D., Bockelmann, S., Huss, M., Wieczorek, H., Filipek, S., Gohlke, H., Menche, D., Carlomagno, T.
Understanding the inhibitory effect of highly potent and selective archazolides binding to the vacuolar ATPase.
J. Chem. Inf. Model. 2012, 52, 2265–2272. [PDF]

Kalinin, S., Peulen, T., Sindbert, S., Rothwell, P.J., Berger, S., Restle, T., Goody, R.S., Gohlke, H., Seidel, C.A.M.
A toolkit and benchmark study for FRET-restrained high-precision structural modeling.
Nature Methods 2012, 9, 1218–1225. [PDF] [Related commentary] Access the recommendation on F1000 Prime

Pinto Gomes, C., Metz, A., Bats, J.W., Gohlke, H., Goebel, M.W.
Modular solid-phase synthesis of teroxazoles as a new class of alpha-helix mimetics.
Eur. J. Org. Chem., 2012, 3270-3277. [PDF]
Cover article  Nature_methods_final.png
76. Gertzen, C.G.W., Gohlke, H.
From Hansch-Fujita analysis to AFMoC: A road to structure-based QSAR.
Molecular Informatics 2012, 31, 698–704. [PDF]

75. Krüger, D.M., Ahmed, A., Gohlke, H.
NMSim webserver: Integrated approach for normal mode-based geometric simulations of biologically relevant conformational transitions in proteins.
Nucleic Acids Res. 2012, 40, W310-W316. [PDF]

74. Fulle, S., Gohlke, H.
Flexibility analysis of biomacromolecules with application to computer-aided drug design.
in: "Methods in Molecular Biology - Computational Drug Discovery and Design", R. Baron (ed.), 2012, 819, 75-91. [PDF]

73. Metz, A., Pfleger, C., Kopitz, H., Pfeiffer-Marek, S., Baringhaus, K.-H., Gohlke, H.
Hot spots and transient pockets: Predicting the determinants of small-molecule binding to a protein-protein interface.
J. Chem. Inf. Model. 2012, 52, 120-133. [PDF] Highlighted in JCIM/JMC virtual issue on "Computational Methods for Drug Discovery and Design".

72. Ellinger, P., Arslan, Z., Tschapek, B., MacKenzie, C., Pfeffer, K., Panjikar, S., Wagner, R., Schmitt, L., Gohlke, H., Pul, U., Smits, S.H.J.
Crystal structure of the CRISPR-associated protein Csn2 from Streptococcus agalactiae.
J. Struct. Biol. 2012, 178, 350-362. [PDF]

71. Metz, A., Ciglia, E., Gohlke, H.
Modulating protein-protein interactions: From structural determinants of binding to druggability prediction to application.
Curr. Pharm. Des. 2012, 18, 4630-4647. [PDF]

70. Kopitz, H., Cashman, D.A., Pfeiffer-Marek, S., Gohlke, H.
Influence of the solvent representation on vibrational entropy calculations: Generalized Born vs. distance-dependent dielectric model.
J. Comput. Chem. 2012, 33, 1004–1013. [PDF]

69. Homeyer, N., Gohlke, H.
Free energy calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area method.
Molecular Informatics 2012, 31, 114–122. [PDF]

68. Nisius, B., Sha, F., Gohlke, H.
Structure-based computational analysis of protein binding sites for function and druggability prediction.
J. Biotechnol. 2012, 159, 123-134. [PDF]

67. Rathi, P.C., Radestock, S., Gohlke, H.
Thermostabilizing mutations preferentially occur at structural weak spots with a high mutation ratio.
J. Biotechnol. 2012, 159, 135-144. [PDF]

66. Grimme, D., Gonzalez-Ruiz, D., Gohlke, H.
Computational strategies and challenges for targeting protein-protein interactions with small molecules.
in: RSC Drug Discovery Series No. 23, "Physico-chemical and Computational Approaches to Drug Discovery", F.J. Luque, X. Barril (eds.),2012, 319-359. [PDF]

65. Gohlke, H., Bozilovic, J., Engels, J. W.
Synthesis and properties of fluorinated nucleobases in DNA and RNA.
in: "Fluorine in Pharmaceutical and Medicinal Chemistry: From Biophysical Aspects to Clinical Applications", V. Gouverneur, K. Mueller (eds.), London 2012, 3-32. [PDF]





2011


64. Klein, D.L., Hao, J., Berry, A., Gohlke, H.
Influence of thermostabilizing mutations in fructose-1,6-bisphosphate aldolases revealed by constraint network analysis.
in: "From Computational Biophysics to Systems Biology (CBSB11)", P. Carloni, U.H.E. Hansmann, T. Lippert, J. H. Meinke, S. Mohanty, W. Nadler, O. Zimmermann (eds.), IAS Series, Jülich, 2011, 8, 71-74.

63. Saini, J., Fulle, S., Gohlke, H.
Molecular dynamics simulations of ribosome-oxazolidinone complexes reveal structural aspects for antibiotics design.
in: "From Computational Biophysics to Systems Biology (CBSB11)" , P. Carloni, U.H.E. Hansmann, T. Lippert, J. H. Meinke, S. Mohanty, W. Nadler, O. Zimmermann (eds.), IAS Series, Jülich, 2011, 8, 173-177. [PDF]

62. Krüger, D.M., Garzon, J.I., Chacon, P., Gohlke, H.
Predicting protein-protein interactions with DrugScorePPI: Docking, scoring, and in silico alanine-scanning.
in: "From Computational Biophysics to Systems Biology (CBSB11)" , P. Carloni, U.H.E. Hansmann, T. Lippert, J. H. Meinke, S. Mohanty, W. Nadler, O. Zimmermann (eds.), IAS Series, Jülich, 2011, 8, 105-108. [PDF]



61.



60.



59.


Tschapek, B., Pittelkow, M., Sohn-Bösser, L., Holtmann, G., Smits, S.H.J., Gohlke, H., Bremer, E., Schmitt, L.
Arg149 is involved in switching the low-affinity, open state of the glycine betaine binding protein AfProX from the hyperthermophile Archaeoglobus fulgidus into its high affinity, closed state.
J. Mol. Biol. 2011, 411, 36-52. [PDF]

Craig, I.R., Pfleger, C., Gohlke, H., Essex, J.W., Spiegel, K.
Pocket-space maps to identify novel binding-site conformations in proteins.
J. Chem. Inf. Model. 2011, 51, 2666–2679. [Preprint]

Rathi, P.C., Pfleger, C., Fulle, S., Klein, D.L., Gohlke, H.
Statics of biomacromolecules.
in: "Modeling of Molecular Properties" , P. Comba (ed.), S. 281-299, Wiley-VCH, Weinheim, 2011. [PDF]
Cover article
Christopher_cover_image
58. Klein, D.L., Radestock, S., Gohlke, H.
Analyzing protein rigidity for understanding and improving thermal adaptation.
in: "Thermostable Proteins: Structural Stability and Design" , S. Sen, L. Nilsson (eds.), S. 47-67, CRC Press Taylor & Francis Group, Boca Raton, 2011. [PDF]

57.



56.



55.
Ahmed, A., Rippmann, F., Barnickel, G., Gohlke, H.
A normal mode-based geometric simulation approach for exploring biologically relevant conformational transitions in proteins.
J. Chem. Inf. Model. 2011, 51, 1604-1622. [PDF]

Krüger, D.M., Bergs, J., Kazemi, S., Gohlke, H.
Target flexibility in RNA-ligand docking modeled by elastic potential grids.
ACS Med Chem Lett 2011, 2, 489-493. [PDF]

Krüger, D.M., Gohlke, H.
Protein-Protein-Interaktionen webbasiert analysieren.
Nachrichten aus der Chemie 2011, 59, 44-45. [PDF]
Cover article
Dennis_cover_image
54. Radestock, S., Gohlke, H.
Protein rigidity and thermophilic adaptation.
Proteins 2011, 79, 1089-1108. [PDF]





2010


53. Gohlke, H.
Strukturbasierte Modellierung der molekularen Erkennung auf multiplen Skalen.
in: "Neues aus Wissenschaft und Lehre - Jahrbuch der Heinrich-Heine-Universitaet Duesseldorf 2010", H.M. Piper (ed.), 2010, 311-324. [PDF]

52. Ahmed, A., Villinger, S., Gohlke, H.
Large-scale comparison of protein essential dynamics from molecular dynamics simulations and coarse-grained normal mode analyses.
Proteins 2010, 78, 3341–3352. [PDF]



51.



50.



49.


Reinehr, R., Gohlke, H., Sommerfeld, A., vom Dahl, S., Häussinger, D.
Activation of integrins by urea in perfused rat liver.
J. Biol. Chem. 2010, 285, 29348-29356. [PDF]

Fulle, S., Christ, N., Kestner, E., Gohlke, H.
HIV-1 TAR RNA spontaneously undergoes relevant apo-to-holo conformational transitions in molecular dynamics and constrained geometrical simulations.
J. Chem. Inf. Model. 2010, 50, 1489–1501. [PDF]

Krüger, D.M., Gohlke, H.
DrugScore^PPI webserver: Fast and accurate in silico alanine scanning for scoring protein-protein interactions.
Nucleic Acids Res. 2010, 38, W480-W486. [PDF]
Cover article
Simone_cover_image
48. Gohlke, H., Kopitz, H.
Protein flexibility in in silico screening.
in: "Burger's Medicinal Chemistry, Drug Discovery, and Development, 7th Edition", D.J. Abraham, D.P. Rotella (eds.), 2010, 867-887. [PDF]

47.
Wichmann, C., Becker, Y., Chen-Wichmann, L., Vogel, V., Vojtkova, A., Herglotz, J., Moore, S., Koch, J., Lausen, J., Mäntele, W., Gohlke, H., Grez, M.
Dimer-tetramer transition controls RUNX1/ETO leukemogenic activity.
Blood 2010, 116, 603-613. [PDF]

46. Koller, A.N., Bozilovic, J., Engels, J.W., Gohlke, H.
Aromatic N vs. aromatic F: bioisosterism discovered in RNA base pairing interactions leads to a novel class of universal base analogues.
Nucleic Acids Res. 2010, 38, 3133-3146. [PDF]

45. Fulle, S., Gohlke, H.
Molecular recognition of RNA: Challenges for modeling interactions and plasticity.
J. Mol. Recognit. 2010, 23, 220-231. [PDF]





2009


44. Gonzalez-Ruiz, D., Gohlke, H.
Steering protein-ligand docking with quantitative chemical shift perturbations.
J. Chem. Inf. Model. 2009, 49, 2260-2271. [PDF]

43. Ahmed, A., Gohlke, H.
Multiscale modeling of macromolecular conformational changes.
in: "Proceedings of the 1st International Conference on Computational & Mathematical Biomedical Engineering (CMBE09)" ,
Nithiarasu, P., Löhner, R. (eds.), Swansea 2009, 219-222. [PDF]

42. Kazemi, S., Krüger, D. M., Sirockin, F., Gohlke, H.
Elastic potential grids: Accurate and efficient representation of intermolecular interactions for fully-flexible docking.
ChemMedChem 2009, 4, 1264-1268. [PDF]

41. Fulle, S., Gohlke, H.
Constraint counting on RNA structures: Linking flexibility and function.
Methods 2009, 49, 181-188. [PDF]

40. Fulle, S., Gohlke, H.
Statics of the ribosomal exit tunnel: Implications for co-translational peptide folding, elongation regulation, and antibiotics binding.
J. Mol. Biol. 2009, 387, 502-517. [PDF] [Suppl. Data]





2008


39. Radestock, S., Gohlke, H.
Constraint Network Analysis: Exploiting the link between protein rigidity and thermostability.
in: "From Computational Biophysics to Systems Biology (CBSB08)", U.H.E. Hansmann, J. H. Meinke, S. Mohanty, W. Nadler, O. Zimmermann (eds.), NIC Series, Jülich 2008, 40, 357-360. [PDF]

38.
Fulle, S., Gohlke, H.
Determining RNA flexibility by graph theory: Ribosomal exit tunnel as a case study.
in: "From Computational Biophysics to Systems Biology (CBSB08)", U.H.E. Hansmann, J. H. Meinke, S. Mohanty, W. Nadler, O. Zimmermann (eds.), NIC Series, Jülich 2008, 40, 213-216. [PDF]

37.
Radestock, S., Gohlke, H.
Exploiting the link between protein rigidity and thermostability for data-driven protein engineering.
Eng. Life Science 2008, 8, 507-522. [PDF] [Corrigendum]

36. Kopitz, H., Zivkovic, A., Engels, J. W., Gohlke, H.
Determinants of the unexpected stability of RNA fluorobenzene self pairs.
ChemBioChem 2008, 9, 2619-2622. [PDF] [Suppl. Data]

35. Cozzini P., Kellogg G.E., Spyrakis F., Abraham D.J., Costantino G., Emerson A., Fanelli F., Gohlke H., Kuhn L.A., Morris G.M., Orozco M., Pertinhez T.A., Rizzi M., Sotriffer C.
Target flexibility: An emerging consideration in drug discovery and design.
J. Med. Chem. 2008, 51, 6237-6255. [PDF]

34. Koller, A. N., Schwalbe, H., Gohlke, H.
Starting structure dependence of NMR order parameters derived from MD simulations: Implications for judging force field quality.
Biophys. J. 2008, 95, L4-L6. [PDF]

33. Fulle, S., Gohlke, H.
Analyzing the flexibility of RNA structures by constraint counting.
Biophys. J. 2008, 94, 4202-4219. [PDF] [Suppl. Data]

32. Wendel, C., Gohlke, H.
Predicting transmembrane helix pair configurations with knowledge-based distance-dependent pair potentials.
Proteins 2008, 70, 984-999. [PDF]





2007


31. Breu, B., Silber, K., Gohlke, H.
Consensus Adaptation of Fields for Molecular Comparison (AFMoC) Models incorporate ligand and receptor conformational variability into tailor-made scoring functions.
J. Chem. Inf. Model. 2007, 47, 2383-2400. [PDF]

30. Pfeffer, P., Gohlke, H.
DrugScore_RNA - Knowledge-based scoring function to predict RNA-ligand interactions.
J. Chem. Inf. Model. 2007, 47, 1868-1876. [PDF]

29. Radestock, S., Gohlke, H.
Molekulare Bioinformatik in der Pharmaforschung.
Bioforum 2007, 3, 50-52. [PDF]

28. Ahmed, A., Kazemi, S., Gohlke, H.
Protein flexibility and mobility in structure-based drug design.
Front. Drug Des. Discov. 2007, 3, 455-476. [PDF]

27. Rashid, U. J., Peternov, D., Koglin, A., Chandra, T., Gohlke, H., Piehler, J., Chen, J. C.-H.
Structure of Aquifex aeolicus Argonaute highlights conformational flexibility of the PAZ domain as a potential regulator of RISC function.
J. Biol. Chem. 2007, 282, 13824-13832. [PDF]





2006


26. Gohlke, H., Thorpe, M. F.
A natural coarse graining for simulating large biomolecular motion
Biophys. J. 2006, 91, 2115-2120. [PDF] Access the recommendation on F1000 Prime

25. Gonzalez Ruiz, D., Gohlke, H.
Targeting protein-protein interactions with small molecules: Challenges and perspectives for computational binding epitope detection and ligand finding.
Curr. Med. Chem. 2006, 13, 2607-2625. [PDF]

24. Ahmed, A., Gohlke, H.
Multiscale Modeling of Macromolecular Conformational Changes Combining Concepts from Rigidity and Elastic Network Theory
Proteins 2006, 63, 1038-1051. [PDF]





2005


23. Velec, H., Gohlke, H., Klebe, G.
DrugScore_CSD - Knowledge-Based Scoring Function Derived from Small Molecule Crytal Data with Superior Recognition Rate of Near Native Ligand Poses and Better Affinity Prediction.
J. Med. Chem. 2005, 48, 6296 - 6303. [PDF]

22. Radestock, S., Boehm, M., Gohlke, H.
Improving Binding Mode Predictions by Docking into Protein-Specifically Adapted Potential Fields.
J. Med. Chem. 2005, 48, 5466 - 5479. [PDF]

21. Case, D. A., Cheatham, T., Darden, T., Gohlke, H., Luo, R., Merz, K. M., Onufriev, A., Simmerling, C., Wang, B., Woods, R.
The Amber Biomolecular Simulation Programs.
J. Comp. Chem. 2005, 26, 1668-1688. [PDF]





2004


20. Ferrara, P., Gohlke, H., Price, D. J., Klebe, G., Brooks III, C. L.
Assessing Scoring Functions for Protein-Ligand Interactions.
J. Med. Chem. 2004, 47, 3032-3047. [PDF]

19. Gohlke, H., Kuhn, L. A., Case, D. A.
Change in protein flexibility upon complex formation: Analysis of Ras-Raf using molecular dynamics and a molecular framework approach.
Proteins 2004, 56, 322-327. [PDF]

18. Gohlke, H., Case, D. A.
Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf.
J. Comput. Chem. 2004, 25, 238-250. [PDF] Access the recommendation on F1000 Prime





2003


17. Evers, A., Gohlke, H., Klebe, G.
Ligand-supported homology modelling of protein binding sites using knowledge-based potentials.
J. Mol. Biol. 2003, 334, 327-345. [PDF]

16. Gohlke, H., Kiel, C., Case, D. A.
Insights into protein-protein binding by free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes.
J. Mol. Biol. 2003, 330, 891-913. [PDF]

15. Gohlke, H., Schwarz, S., Gündisch, D., Tilotta, M. C., Weber, A., Wegge, T., Seitz, G.
3D-QSAR Analyses-guided Rational Design of Novel Ligands for the Central Nicotinic Acetylcholine Receptor.
J. Med. Chem. 2003, 46, 2031-2048. [PDF]





2002


14. Gohlke, H., Klebe, G.
DrugScore meets CoMFA: Adaptation of Fields for Molecular Comparison (AFMoC) or How to Tailor Knowledge-Based Pair-Potentials to a Particular Protein.
J. Med. Chem. 2002, 45, 4153-4170. [PDF]

13a. Gohlke H., Klebe, G.
Ansätze zur Beschreibung und Vorhersage der Bindungsaffinität niedermolekularer Liganden an makromolekulare Rezeptoren.
Angew. Chem. 2002, 114, 2764-2798. [PDF]

13. Gohlke H., Klebe, G.
Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors.
Angew. Chem. Int. Ed. 2002, 41, 2644-2676. [PDF]

12. Sotriffer, C. A., Gohlke, H., Klebe, G.
Docking into knowledge-based potential fields: A comparative evaluation of DrugScore.
J. Med. Chem. 2002, 45, 1967-1970. [PDF]

11. Gohlke, H., Gündisch, D., Schwarz, S., Seitz, G., Tilotta, M. C., Wegge, T.
Synthesis and Nicotinic Binding Studies on Enatiopure Diazine Analogs of the Novel (2-Chloro-5-pyridyl)-9-azabicyclo[4.2.1]-non-2-ene UB165.
J. Med. Chem. 2002, 45, 1064-1072. [PDF]





2001


10. Kamm, W., Stürzebecher, J., Behrens I., Hauptmann J., Dullweber F., Gohlke H., Klebe G., Kissel T.
Transport of peptidomimetic thrombin inhibitors with a 3-amidino-phenylalanine structure: Permeability and efflux mechanism in monolayers of human intestinal cell line (Caco-2).
Pharm. Res. 2001, 18, 1110-1118. [PDF]

9. Gohlke, H., Klebe, G.
Scoring protein-ligand interactions: developments and applications in virtual screening.
Eur. J. Biochem. 2001, 268, Suppl. 1, 30.

8. Gohlke H., Klebe, G.
Statistical potentials and scoring functions applied to protein-ligand binding.
Curr. Opin. Struct. Biol. 2001, 11, 231-235. (Invited review) [PDF]

7. Gohlke, H., Dullweber, F., Kamm, W., März, J., Kissel, T., Klebe, G.
Prediction of Human Intestinal Absorption Using a Combined Simulated Annealing/Backpropagation Neural Network Approach.
In Rational Approaches to Drug Design - 13th European Symposium on QSAR (Höltje, H.-D., Sippl, W., Ed.), S. 261-271, Prous Science, Barcelona, 2001.





2000


6. Gohlke, H., Hendlich M., Klebe G.
Predicting binding modes, binding affinities and "hot spots" for protein-ligand complexes using a knowledge-based scoring function.
Persp. Drug Design Discov. 2000, 20, 115-144. [PDF]

5. Klebe, G., Grädler, U., Grüneberg, S., Krämer, O., Gohlke, H.
Understanding Receptor-Ligand Interactions as a Prerequisite for Virtual Screening.
In Virtual Screening for Bioactive Molecules (Böhm, H. J., Schneider, S., Ed.), S. 207-227, Wiley-VCH, Weinheim, 2000.

4. Gohlke H., Hendlich M., Klebe G.
Knowledge-based Scoring Function to Predict Protein-Ligand Interactions.
J. Mol. Biol. 2000, 295, 337-356. [PDF]





1999


3. Klebe, G., Böhm, M., Dullweber, F., Grädler, U., Gohlke, H., Hendlich, M.
Structural and Energetic Aspects of Protein-Ligand Binding in Drug Design.
In Molecular Modelling and Prediction of Bioactivity (Gundertofte, K., Jorgensen, F., Ed.), S. 103-110, KLUWER Academic / Plenum Publ., New York, 1999.

2. Gohlke, H., Immel, S., Lichtenthaler, F.W.
Conformations and lipophilicity profiles of some cyclic ß(1->3)- and ß(1->6)-linked oligogalactofuranosides.
Carbohydr. Res. 1999, 321, 96-104. [PDF]

1. Gohlke, H., Immel, S., Lichtenthaler, F. W., Schmitt, G. E.
ß(1->3)- and ß(1->6)-Linked Cyclogalactofuranosides: Conformations and Molecular Shapes.
In Proceedings of the 9th International Symposium on Cyclodextrins (J.J. Torres-Labandeira, J. L. Vila Jato, Ed.), S. 63-68, Kluwer Acad. Publ., Dordrecht, 1998.

Top


Patents



1. Inhibitors of NHR2 and/or RUNX1/ETO-tetramerization.
EP/30.04.13/EPA 13165993, 2014.
 Top



PhD Theses



14. Ciupka, B.D.
Functional state modulation in PPDK connected to long-range structural coupling and multimerization.
Heinrich-Heine-University, Düsseldorf, 2017.
13. Gertzen, C.
Integrative modeling to determine the activity, molecular recognition, and membrane trafficking of the G-protein coupled bile acid receptor TG.
Heinrich-Heine-University, Düsseldorf, 2016.
12. Hanke, C.
Conformational dynamics of the ligand-free state of a riboswitch investigated by molecular simulations.
Heinrich-Heine-University, Düsseldorf, 2016.
11. Ben-Shalom, I.Y.
Approximate and efficient prediction of entropy changes upon complex formation.
Heinrich-Heine-University, Düsseldorf, 2016.
10. Ciglia, E.
Inhibiting protein-protein interactions in Hsp90 dimerization as a novel approach for targeting cancer.
Heinrich-Heine-University, Düsseldorf, 2015.
9. Pfleger, C.
Ensemble-based framework for analyzing dynamically dominated allostery.
Heinrich-Heine-University, Düsseldorf, 2014.
8. Rathi, P.C.
Development of computational approaches for knowledge-driven protein engineering aimed at improving thermostability.
Heinrich-Heine-University, Düsseldorf, 2014.
7. Metz, A.
Predicting and exploiting the determinants of protein/protein interactions to identify low-molecular weight inhibitors of RUNX1-ETO tetramerization.
Heinrich-Heine-University, Düsseldorf, 2014.
6. Kazemi, S.
Entwicklung eines Docking-Verfahrens zur Berücksichtigung der Liganden- und Protein-Flexibilität durch einen elastischen Potentialgitter-Ansatz.
Goethe-University, Frankfurt, 2014.
5. Krüger, D.
Computational knowledge-based prediction of protein-protein recognition.
Heinrich-Heine-University, Düsseldorf, 2014.
4. Radestock, S.
Entwicklung eines rechnerischen Verfahrens zur Simulation der thermischen Entfaltung von Proteinen und zur Untersuchung ihrer Thermostabilitaet.
Goethe University, Frankfurt am Main, 2010.
3.
Fulle, S.
Constraint counting on RNA and ribosomal structures: Linking flexibility and function.
Goethe University, Frankfurt am Main, 2010.
2. Gonzalez-Ruiz, D.
QCSPScore: a new scoring function for driving protein-ligand docking with quantitative chemical shift perturbations.
Goethe University, Frankfurt am Main, 2009.
1. Ahmed, A.
Development of a normal mode-based geometric simulation approach for investigating the intrinsic mobility of proteins.
Goethe University, Frankfurt am Main, 2009.
Top



Diploma / Master / Bachelor Theses



25. Ouald Chaib, A.
Directed evolution and sequence-function relationships of P450 catalyzed non-natural carbene and nitrene transfer reactions
Heinrich-Heine-Universität, Düsseldorf, 2017. (Exp. work performed at Caltech, CA, USA)
24. Waeschenbach, L.
Configurational free energy calculations of GPCR dimerization
Heinrich-Heine-Universität, Düsseldorf, 2017.
23. Loschwitz, J.
Molekulardynamik-Simulationen freier Ligandendiffusion zur Bindemodenvorhersage von Protein-Protein-Interaktions-Modulatoren
Heinrich-Heine-Universität, Düsseldorf, 2017.


22. Nutschel, C.
Large-scale analysis of protein thermostability: Bacillus subtilis lipase A as a test case
Heinrich-Heine-Universität, Düsseldorf, 2016.
21. Wolf, S.
Development of a meta-tool for protein domain prediction
Heinrich-Heine-Universität, Düsseldorf, 2016.
20. Ludwig, R.
Binding site comparison using deep neural networks
Heinrich-Heine-Universität, Düsseldorf, 2016.


19. Hermans, S.M.A.
Detecting unexplored allosteric pockets to identify novel drug targets
Radboud University Nijmegen, The Netherlands, 2015.


18. Thota, S.S.N.K.
Investigation of the thermostability of bacterial laccases based on their 3D structures
Rheinische Friedrich-Wilhelms-Universität, Bonn, 2013.


17. Gertzen, C.G.W.
Struktur-Aktivitätsbeziehungen von P2Y11-Antagonisten
Christian-Albrechts-Universität, Kiel, 2012.


16. Sundrashekaran, P.
Evaluating the quality of homology models using flexibility conservation within a protein superfamily as a measure.
Rheinische Friedrich-Wilhelms-Universität, Bonn, 2010.


15. Grimme, D.
Identifizierung und Charakterisierung krankheitsrelevanter Protein-Komplexe, die sich potentiell für eine Inhibierung durch Helix-Mimetika eignen.
Goethe Universität, Frankfurt am Main, 2009.
14. Dejung, M.
Entwicklung eines erweiterbaren Webinterfaces mit Web 2.0 Technologien fur die Binding Interface (BIF) - Datenbank.
Goethe Universität, Frankfurt am Main, 2009.


13. Bergs, J.
Entwicklung eines voll-flexiblen Ansatzes zum RNA-Ligand-Docking.
Goethe Universität, Frankfurt am Main, 2008.


12. Krüger, D.M.
Evaluierung eines voll-flexiblen Protein-Ligand-Dockingverfahrens.
Fachhochschule Oldenburg/Ostfriesland/Wilhelmshaven, Standort Emden, 2007.
11. Pfleger, C.
Untersuchung der Verformbarkeit von Protein-Protien-Epitopen anhand von Computersimulationen.
Fachhochschule, Bingen, 2007.


10. Kopitz, H.
Stabilitätsuntersuchungen des Transkriptions-Proteinitiationskomplexes von H. volcanii.
Goethe Universität, Frankfurt am Main, 2006.
9. Metz, A.
Entwicklung eines Hybrid-Modells der Solvation für MM-PB/SA Berechnungen.
Goethe Universität, Frankfurt am Main, 2006.
8.
Fulle, S.
Moleküldynamiksimulationen des ribosomalen Tunnels.
Goethe Universität, Frankfurt am Main, 2006.
7. Wendel, C.
Strukturvorhersage von Transmembranhelixpaaren.
Goethe Universität, Frankfurt am Main, 2006.
6. Schmidt, E.
Allosterische Regulation durch Rigiditätsperkolation.
Goethe Universität, Frankfurt am Main, 2006.


5. Kazemi, S.
Einbeziehung von Rezeptorflexibilität in Protein-Ligand-Dockingverfahren.
Goethe Universität, Frankfurt am Main, 2005.
4. Pfeffer, P.
Entwicklung einer Bewertungsfunktion zur Vorhersage von RNA-Ligand-Wechselwirkungen.
Goethe Universität, Frankfurt am Main, 2005.
3. Radestock, S.
Molekulardynamiksimulationen zur Untersuchung ungefalteter Proteinzustände.
Goethe Universität, Frankfurt am Main, 2005.
2. Breu, B.
Entwicklung einer Consensus-AFMoC-Methode zur Einbeziehung von konformationeller Flexibilität von Rezeptor- und Ligandenstrukturen in Bindeaffinitätsvorhersagen.
Fachhochschule, Bingen, 2005.
1. Ahmed, A.
Rigid Cluster Normal Mode Analysis for multi-scale modelling of macromolecular conformational changes.
Chalmers University of Technology, Goteborg, Sweden, 2005.
Top



Book Reviews



1. Gohlke, H.
Handbook of Chemoinformatics - From Data to Knowledge. J. Gasteiger (Ed.)
ChemBioChem 2004, 5, 1301-1302.
Top


Oral Presentations




95. Gohlke, H.
Efficient approximation of configurational entropy changes upon binding to biomolecules.
11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017), Muenchen, Germany, August 27 - September 1, 2017. (Invited talk)

94. Gohlke, H.
Efficient approximation of configurational entropy changes upon binding to biomolecules.
254th ACS National Meeting, Washington, DC, USA, August 20 - August 24, 2017. (Invited talk)

93. Gohlke, H.
Efficient approximation of configurational entropy changes upon binding to biomolecules.
5th Indo-German conference on "Modeling Chemical and Biological (Re-)activity" (MCBR5), Chennai, India, February 18 - February 21, 2017. (Invited talk)

92. Gohlke, H.
From determinants of Hsp90 dimerization to peptidic and non-peptidic dimerization inhibitors.
8th International Conference on the Hsp90 Chaperone Machine, Seeon, Germany, November 2 - November 15, 2016.

91. Gohlke, H.
Computergestützte Vorhersage der Modulation intra- und intermolekularer Interaktionen für das Bioprinting.
BIO.NRW.academy Bioprniting, Köln, Germany, September 15, 2016. (Invited talk)

90. Gohlke, H.
Interpreting thermodynamic profiles of aminoadamantane compounds inhibiting the M2 proton channel of influenza A by free energy calculations.
252nd ACS National Meeting, Philadelphia, PA, USA, August 21 - August 25, 2016. (Invited talk)

89. Gohlke, H.
Application of rigidity theory to the thermostabilization of proteins.
EuroCUP IX, Nice, France, June 15 - June 17, 2016.

88. Gohlke, H.
Application of rigidity theory to the thermostabilization of proteins.
International Conference on Molecular Interaction Engineering, Karlsruhe, Germany, June 15 - June 16, 2016. (Invited talk)

87. Gohlke, H.
From hot spots and transient pockets to inhibitors of protein-protein interactions with in vivo activity.
PIRAMID Symposium, Nantes, France, June 10, 2016. (Invited talk)

86. Gohlke, H.
From determinants of protein binding straight to inhibitors of protein-protein interactions.
9th Annual World Protein & Peptide Conference, Dalian, China, April 25 - April 28, 2016.

85. Gohlke, H.
How does RNA control gene expression: Interplay of structural stability and dynamics.
6th Annual World Congress of Molecular & Cell Biology, Dalian, China, April 25 - April 28, 2016.

84. Gohlke, H.
Interplay of structural dynamics with biomolecular function and malfunction.
Symposium of the Scientific Counsel of the John von Neumann Institute for Computing, Jülich, Germany, April 15, 2016. (Invited talk)

83. Gohlke, H.
Application of rigidity theory to the thermostabilization of proteins.
251st ACS National Meeting, San Diego, CA, USA, March 13 - March 17, 2016.

82. Gohlke, H.
Complex long-distance effects of mutations that confer linezolid resistance in the large ribosomal subunit.
Biophysics in the Understanding, Diagnosis, and Treatment of Infectious Diseases, Stellenbosch, South Africa, November 16 - November 20, 2015.

81. Gohlke, H.
Complex long-distance effects of mutations that confer linezolid resistance in the large ribosomal subunit.
4th Indo-German seminar on "Modeling Chemical and Biological (Re-)activity" (MCBR4), Delhi, India, November 07, 2015. (Invited talk)

80. Gohlke, H.
Application of rigidity theory to the thermostabilization of proteins.
Juelich Biotech Day 2015, Juelich, Germany, Oktober 10, 2015. (BioSC lecture)

79. Gohlke, H.
Interplay of structural stability and dynamics: Control of gene expression by RNA.
DPhG Annual Meeting 2015, Duesseldorf, Germany, September 23 - September 25, 2015.

78. Gohlke, H.
Interplay of structural stability and dynamics: Control of gene expression by RNA.
10th European Conference on Computational Chemistry , Fulda, Germany, August 31 - September 3, 2015. (Plenary talk)

77. Gohlke, H.
Predicting orphan allosteric binding sites.
1st European Conference on Therapeutic Targets and Medicinal Chemistry (TTMC), Muenster, Germany, August 26 - August 27, 2015. (Keynote lecture)

76. Gohlke, H.
Predicting orphan allosteric binding sites.
8th Polish-German Symposium on Pharmaceutical Science, Kiel, Germany, May 29 - May 30, 2015.

75. Gohlke, H.
Analyzing biomacromolecules as frameworks.
9th IMPRS-MBM Graduate School Meeting "Insights into Molecular and Cellular Dynamics", Münster, Germany, May 6 - May 8, 2015. (Invited talk)

74. Gohlke, H.
Predicting orphan allosteric binding sites.
9th Drug Design & Medicinal Chemistry Conference, Berlin, Germany, May 5 - May 6, 2015. (Invited talk)

73. Gohlke, H.
Interplay of structural stability and dynamics: Control of gene expression by RNA.
4th Indo-German conference on "Modeling Chemical and Biological (Re-)activity" (MCBR4), Heidelberg, Germany, February 23 - February 26, 2015. (Invited talk)

72. Gohlke, H.
Interplay of structural stability and dynamics: Control of gene expression by RNA.
NZMS/NZSBMB Joint Conference – Molecules and Microbes, Wellington, New Zealand, November 18 - November 21, 2014.

71. Gohlke, H.
From hot spots and transient pockets straight to inhibitors of protein-protein interactions.
Satellite Meeting "Frontiers of Biology - From Protein Structure and Function to Drugs", Wellington, New Zealand, November 16 - November 17, 2014. (Plenary talk)

70. Gohlke, H.
Identification of a mechanism‐of‐action target exploiting similarities of chemotypes and signalling events, and biophysical simulations.
DPhG Annual Meeting 2014, Frankfurt, Germany, September 23 - September 26, 2014.

69. Gohlke, H.
Predicting dynamically dominated allostery from Constraint Network Analysis.
20th EuroQSAR Conference, St. Petersburg, Russia, August 31 - September 4, 2014.

68. Gohlke, H.
From hot spots and transient pockets straight to inhibitors of protein-protein interactions.
EuroCUP VII Meeting, Mery-sur-Oise, France, May 14 - May 16, 2014. (Invited talk)

67. Gohlke, H.
Interplay of structural stability and dynamics: Control of gene expression by RNA.
NIC Symposium, Jülich, Germany, February 12 - February 13, 2014.

66. Gohlke, H.
Effectors of integrin activation.
1. International Conference of Collaborative research Center SFB 974, Düsseldorf, Germany, November 15 - November 16, 2013.

65. Gohlke, H.
Analyzing biomacromolecules as frameworks: how (changes in) protein flexibility influence(s) molecular recognition.
DPhG Annual Meeting 2013, Freiburg, Germany, October 9 - October 11, 2013.

64. Gohlke, H.
From determinants of binding to modulators of protein-protein interactions.
Conference on Drug Discovery & Drug Design: ChemBio Interactions, Lyon, France, October 3 - October 4, 2013. (Invited talk)

63. Gohlke, H.
Analyzing statics of biomolecules.
Int. Seminar Germany-Chile: From Plant Biology To Computational Chemistry and Molecular Bioinformatics, Talca, Chile, September 9 - September 13, 2013. (Invited talk)

62. Gohlke, H.
From Determinants of RUNX1/ETO Tetramerization to Small-Molecule Protein-Protein Interaction Inhibitors Targeting Acute Myeloid Leukemia.
CHI's 13th Annual Structure-Based Drug Design Conference, Boston, MA, USA, June 19 - June 21, 2013. (Invited talk)

61. Gohlke, H.
Effectors of integrin activation.
Workshop on Integrin Function (SFB 974), Düsseldorf, Germany, June 5, 2013.

60. Gohlke, H.
Analyzing biomacromolecular flexibility with Constraint Network Analysis.
3rd Indo-German conference on Modelling Chemical and Biological (Re) activity (MCBR3), Chandigarh, India, February 26 - March 1, 2013. (Invited talk)

59. Gohlke, H.
Analyzing biomacromolecular flexibility: from fuzzy constraint networks to entropically dominated allostery.
Workshop on "Frontiers in Biomolecular Sciences: From Molecules to Cells", Juelich, Germany, November 7 - November 9, 2012. (Invited talk)

58. Gohlke, H.
α5ß1-Integrins act as TUDC receptors in hepatocytes.
22nd International Bile Acid Meeting (Hepatic and Extrahepatic Targets of Bile Acid Signaling), Vienna, Austria, September 14 - September 15, 2012. (Invited talk)

57. Gohlke, H.
From determinants of binding to modulators of protein-protein interactions.
22nd International Symposium on Medicinal Chemistry (EFMC-ISMC), Berlin, Germany, September 2 - September 6, 2012. (Invited talk)

56. Gohlke, H.
Analyzing biomacromolecular flexibility: From fuzzy constraint networks to entropically dominated allostery.
ISQBP President's Meeting, Stockholm, Sweden, June 17 - June 20, 2012. (Invited talk)

55. Gohlke, H.
From determinants of small-molecule binding to protein-protein interaction modulators.
243rd ACS National Meeting, San Diego, CA, USA, March 25 - March 29, 2012. (Invited talk)

54. Gohlke, H.
Rigorous and approximate computation of entropy changes upon complex formation.
Structural and Computational Chemistry, Discovery Chemistry Congress, Munich, Germany, March 13 - March 14, 2012. (Keynote presentation)

53. Gohlke, H.
Analyzing biomacromolecular flexibility by constraint counting.
International Conference "Modeling of molecular properties", Heidelberg, Germany, October 9 - October 11, 2011. (Invited talk)

52. Gohlke, H.
Statics of the ribosomal exit tunnel.
CECAM Workshop "Dynamics of protein-nucleic acid interactions: Integrating simulations with experiment", Zurich, Switzerland, September 14 - September 16, 2011. (Invited talk)

51. Gohlke, H.
Analyzing biomacromolecular flexibility by constraint counting.
2nd Workshop on "New Trends in Computational Chemistry for Industrial Applications", Barcelona, Spain, May 26 - May 27, 2011. (Invited talk)

50. Gohlke, H.
Estimating entropy changes upon complex formation.
CECAM Workshop "Dynamics and thermodynamics of biomolecular recognition", Palaiseau, France, May 5 - May 7, 2011. (Invited talk)

49. Gohlke, H.
Towards targeting protein-protein interfaces with small molecules.
3rd Annual World Congress of BioSoft, Peking, China, March 23 - March 25, 2011. (Invited talk)

48. Gohlke, H.
Using statics concepts to analyze and model molecular recognition phenomena involving RNA.
51th Sanibel Symposium, St. Simons Island, GA, USA, February 25 - March 1, 2011. (Invited talk)

47. Gohlke, H.
Towards targeting protein-protein interfaces with small molecules.
6th German Conference on Chemoinformatics, Goslar, Germany, November 7 - November 9, 2010. (Invited talk)

46. Gohlke, H.
Biomacromolecular flexibility analyzed by constraint counting.
Kolleg for Humboldt Fellows and Awardees in China, Shanghai, China, September 17 - September 19, 2010. (Invited talk)

45. Gohlke, H.
Knowledge-driven approaches towards targeting protein-protein interfaces with small molecules.
4th Humboldt Conference on Computational Chemistry, Varna, Bulgary, July 12 - July 15, 2010. (Invited talk)

44. Gohlke, H.
Estimating entropic contributions to binding accurately and efficiently.
Graduiertenkolleg 850 "Modellierung von Molekueleigenschaften", University of Heidelberg, Heidelberg, Germany, July 2, 2010. (Invited talk)

43. Gohlke, H.
Neither small nor unimportant, yet overlooked: How much unbound ligands contribute to the thermodynamic inhibition profile of thrombin inhibitors.
EuroCUP IV meeting, Bergisch-Gladbach, Germany, April 26 - April 30, 2010. (Invited talk)

42. Gohlke, H.
Efficient estimate of vibrational entropy changes upon complex formation by analyzing biomacromolecular frameworks.
239th ACS National Meeting, San Francisco, USA, March 21 - March 25, 2010. (Invited talk)

41. Gohlke, H.
Molecular recognition properties of "general" fluorobases - Unveiling the Janus face of organic fluorine.
Molecular Modeling Workshop 2010, Erlangen, Germany, March 15 - March 16, 2010. (Invited talk)
40. Gohlke, H.
Selectivity determinants of ribosomal antibiotics binding sites.
Symposium "Novel agents against infectious diseases - an interdisciplinary approach" (SFB 630), Wuerzburg, Germany, October 7 - October 10, 2009. (Invited talk)
39. Gohlke, H.
Knowledge-driven approach for modulating protein-protein interactions with small molecules.
2nd Symposium on "Modeling Chemical and Biological (Re-)activity" (MCBR2), Wildbad Kreuth, Germany, October 4 - October 7, 2009. (Invited talk)
38. Gohlke, H.
AFMoC: Tailor-made scoring for improved pose and affinity predictions.
Tripos Science Summit, Munich, Germany, September 28 - September 29, 2009. (Invited talk)
37. Gohlke, H.
Analyzing the active role of the ribosomal exit tunnel by modeling approaches at multiple scales.
Status- und Perspektivseminar des SFB 716, Kloster Irsee, Germany, September 20 - September 23, 2009. (Invited talk)
36. Gohlke, H.
Multi-scale modeling of macromolecular conformational changes.
Model(l)ing'09, Erlangen, Germany, September 7 - September 11, 2009.
35. Gohlke, H.
Knowledge-driven design of protein-protein interaction modulators.
"Group of Medicinal Chemists of the Atlantic Arc", 18th Conference, Trinity College Dublin, Ireland, September 3 - September 4, 2009. (Invited talk)
34. Gohlke, H.
Multiscale modeling of macromolecular conformational changes.
1st International Conference on Computational & Mathematical Biomedical Engineering (CMBE09), Swansea, UK, June 28 - July 1, 2009.
33. Gohlke, H.
AFMoC^con: Incorporating ligand and receptor conformational variability into tailor-made scoring functions.
EuroCUP III meeting, Toledo, Spain, April 22 - April 24, 2009. (Invited talk)
32. Gohlke, H.
Towards targeting protein-protein interfaces with small molecules.
Symposium Chemogenomics in Drug Discovery, Universidad San Pablo CEU, Madrid, April 21, 2009. (Invited talk)
31.
Gohlke, H.
Computational approaches to target protein-protein interfaces with small molecules.
Graduiertenkolleg 850 "Modellierung von Molekueleigenschaften", University of Heidelberg, Heidelberg, October 31, 2008. (Invited talk)
30. Gohlke, H.
Computational approaches to target protein-protein interfaces with small molecules.
Minisymposium Perspectives in Chemical Biology, Helmholtz Zentrum, Munich, July 16, 2008. (Invited talk)
29. Gohlke, H.
Unveiling the Janus face of organic fluorine.
EuroCup II meeting, Strasbourg, France, April 16 - April 18, 2008. (Invited talk)
28. Gohlke, H.
Elastic potential grids - A new paradigm for fully-flexible docking.
Keystone Symposium "Computer-Aided Drug Design", Steamboat Springs, CO, USA, March 29 - April 3, 2008. (Invited talk)
27. Gohlke, H.
Analyzing the role of the ribosomal tunnel by modeling approaches at multiple scales.
Modeling Chemical and Biological (Re)activity, Hyderabad, India, September 26 - September 29, 2007. (Invited talk)
26. Gohlke, H.
Case study session - Plasticity, entropy, allostery: Third time is a charm.
From Structural Genomics to Drug Discovery: Modeling the Flexibility, Parma, Italy, September 20 - September 21, 2007. (Invited talk)
25. Gohlke, H.
Protein flexibility and mobility in structure-based drug design.
From Structural Genomics to Drug Discovery: Modeling the Flexibility, Parma, Italy, September 20 - September 21, 2007. (Invited talk)
24. Gohlke, H.
Hybrid solvation model for MM-PB/SA free energy calculations.
233rd ACS National Meeting, Chicago, IL, USA, March 25 - March 29, 2007. (Invited talk)
23. Gohlke, H.
Reviving crystal structures for drug design: Flexibility and mobility information deduced from network representations of biomolecules.
Jahrestagung der DGK und DGKK, Bremen, Germany, March 5 - March 9, 2007. (Invited talk)
22. Gohlke, H.
RNA as drug target: new challenges to scoring and flexibility predictions
47th Sanibel Symposium, St. simons Island, GA, USA, January 22 - January 27, 2007. (Invited talk)
21. Gohlke, H.
Modeling approaches at multiple scales to analyze the active role of the ribosomal tunnel.
CCPB Conference on Biomolecular Simulation, Nottingham, United Kingdom, January 3 - January 5, 2007. (Invited talk)
20. Gohlke, H.
Topological network representation applicable to flexibility predictions of RNA structures.
7th Spanish Symposium on Bioinformatics and Computational Biology, Zaragoza, Spain, November 20 - 23 November, 2006. (Invited talk)
19. Gohlke, H.
Allosteric regulation by rigidity percolation.
ISQBP President's Meeting, Strasbourg, France, June 24 - June 27, 2006. (Invited talk)
18. Gohlke, H.
Multi-scale modeling of macromolecular conformational changes.
Workshop on Rigidity, Flexibility, and Motion, Tempe, AZ, USA, May 14 - May 18, 2006.
17. Gohlke, H.
Better knowledge - better scoring: Tailoring DrugScore to a particular protein yields improved pose and affinity predictions and allows to incorporate conformational variability.
ACS National Meeting, Atlanta, GA, USA, March 26 - March 30, 2006. (Invited talk)
16. Gohlke, H.
Multi-scale modeling of macromolecular conformational changes.
Workshop on Dynamics under Constraints, Barbados, January 13 - January 20, 2006.
15. Gohlke, H.
Modeling macromolecular flexibility and plasticity.
Gordon Research Conference on Computer-Aided Drug Design, Tilton, NH, USA, July 31 - August 5, 2005. (Invited talk)
14. Gohlke, H.
Analyzing flexibility and modeling plasticity of macromolecules.
International Workshop on New Approaches in Drug Design and Discovery, Rauischholzhausen, Germany, March 21 - March 24, 2005. (Invited talk)
13. Gohlke, H., Kuhn L. A., Case D. A.
Changes in the energetics and flexibility of proteins upon macromolecular association.
Nachwuchswissenschaftler-Symposium Bioorganische Chemie, Hamburg, Germany, September 13 - September 15, 2004.
12. Gohlke, H., Kuhn L. A., Case D. A.
Influence of complex formation on protein flexibility investigated by a molecular framework approach.
15th European Symposium on QSAR & Molecular Modeling (EuroQSAR2004), Istanbul, Turkey, September 5 - September 10, 2004.
11. Gohlke, H., Kuhn L. A., Case D. A.
Changes in the Flexibility of Proteins upon Macromolecular Association.
BIRS Workshop: Modeling Protein Flexibility and Motion, Banff, Canada, July 17 - July 22, 2004.
10. Gohlke, H., Case, D. A.
Using Computational Approaches to Provide Insight into Protein-Protein Binding.
Novartis/TSRI Science Workshop, Burgenstock, Switzerland, June 30 - July 2, 2003. (Invited talk)
9. Gohlke, H., Case, D. A.
Insights into protein-protein binding by binding free energy calculation and free energy decomposition using a Generalized Born model.
225th ACS National Meeting, New Orleans, LA, USA, March 23 - March 27, 2003.
8. Gohlke, H., Klebe, G.
Scoring protein-ligand interactions: developments and applications in virtual screening.
27th Meeting of the Federation of European Biochemical Societies, Lisbon, Portugal, June 30 - July 5, 2001. (Invited talk)
7. Gohlke, H., Klebe, G.
Protein-specific Adaptation of Knowledge-based Pair-Potentials: Combining Receptor Information and 3D QSAR Ligand Analysis.
15th Molecular Modeling Workshop, Darmstadt, Germany, May 22 - May 23, 2001.
6. Gohlke, H., Klebe, G.
Fishing for Ligands: Computational Approaches to Predict Binding Affinities of Potential Leads.
Europäisches Graduiertenkolleg, Metz, Frankreich, January 25 - January 27, 2001. (Invited talk)
5. Gohlke, H., Klebe, G.
Fishing for Ligands: Computational Approaches to Predict Binding Affinities of Potential Leads.
MM2000, Melbourne, Australia, December 5 - December 8, 2000. (Invited talk)
4. Gohlke, H., Dullweber, F., Kamm, W., Maerz, J., Kissel, T., Klebe, G.
Prediction of Human Intestinal Absorption Using a Combined "Simulated Annealing/Backpropagation Neural Network" Approach.
EuroQSAR2000, Düsseldorf, Germany, August 27 - September 1, 2000.
3. Gohlke, H., Klebe, G.
Predicting Binding Affinities and "Hot Spots" for Protein-Ligand Complexes using a Knowledge-based Scoring Function.
14th Molecular Modeling Workshop, Darmstadt, Germany, May 30 - May 31, 2000.
2. Gohlke, H., Hendlich, M., Klebe, G.
Using Empirical Potentials to Predict Protein-Ligand Interactions.
Workshop on Virtual Screening, Rauischholzhausen, Germany, March 15 - March 18, 1999.
1. Gohlke, H., Hendlich, M., Klebe, G.
Development of a Knowledge-based Scoring Function to Predict Protein-Ligand Interactions.
Doktorandentagung der DPhG, Freiburg, Germany, March 11 - March 13, 1999.
Top



Poster Presentations




124.
Ben-Shalom, I., Pfeiffer-Marek, S., Bahringhaus, K.-H., Gohlke, H.
Protein-ligand binding entropy in lead optimization.
Gordon Research Conference Computer Aided Drug Design, Mount Snow, Westdover, VT, USA, July 16 - July 21, 2017.
123.
Bonus, M., Sommerfeld, A., Häussinger, D., Gohlke, H.
Lipid transport by the ABC Transporter MDR3.
NIC symposium, Jülich, Germany, February 1 - February 12, 2016.
122.
Pagani G., Ventura Pereira J., Homeyer N., Stoldt V., Scharf R.E., Gohlke H.
How HPA-1polymorphism affects structure and dynamics of integrin αIIbβ3.
NIC symposium, Jülich, Germany, February 1 - February 12, 2016.
121.
Frieg, B., Görg, B., Homeyer, N., Keitel, V., Häussinger, D., Gohlke, H.
Consequences of clinically relevant glutamine synthetase mutations at the atomic level.
NIC symposium, Jülich, Germany, February 1 - February 12, 2016.
120.
Ciupka, D., Minges, A., Groth, G., Gohlke, H.
Potential of mean force calculations predict a stable conformational intermediate in the mechanism of pyruvate phosphate dikinase (PPDK).
NIC Symposium 2016, Jülich, Germany, February 11 - February 12, 2016.
119.
Bonus, M., Sommerfeld, A., Häussinger, D., Gohlke, H.
α5β1 Integrins in Hepatocytes are Receptors for Bile Acids with a (Nor-)Ursodeoxycholane Scaffold.
GASL Annual Meeting 2016, Düsseldorf, Germany, January 21 - January 23, 2016.
118.
Gertzen, C. G. W., Spomer L., Smits S. H. J., Häussinger D., Keitel V., Gohlke H.
Binding mode of agonists of the GPCR TGR5.
GASL Annual Meeting 2016, Düsseldorf, Germany, January 21 - January 23, 2016.
117.
Frieg, B., Görg, B., Homeyer, N., Keitel, V., Häussinger, D., Gohlke, H.
Determining the molecular consequences of clinically relevant glutamine synthetase mutations.
GASL workshop 2016, Düsseldorf, Germany, January 21 - January 22, 2016.
116.
Gertzen, C. G. W., Spomer L., Smits S. H. J., Häussinger D., Keitel V., Gohlke H.
Binding mode of agonists of the GPCR TGR5.
DPhG Annual Meeting 2015, Düsseldorf, Germany, September 23 - September 25, 2015.
115.
Frieg, B., Görg, B., Homeyer, N., Keitel, V., Häussinger, D., Gohlke, H.
Determining the molecular consequences of clinically relevant glutamine synthetase mutations.
DPhG Annual Meeting, Düsseldorf, Germany, September 23 - September 25, 2015.
114.
Pagani G., Ventura Pereira J., Homeyer N., Stoldt V., Scharf R.E., Gohlke H.
Characterization of the HPA-1 polymorphism by MD simulations and FRET measurements.
DPhG Annual meeting, Düsseldorf, Germany, September 23 - September 25, 2015.
113.
Pfleger C., Gohlke H.
Allosteric regulation based on changes in biomolecular flexibility and rigidity.
DPhG Annual meeting, Düsseldorf, Germany, September 23 - September 25, 2015.
112.
Bonus, M., Sommerfeld, A., Häussinger, D., Gohlke, H.
α5β1 Integrins in Hepatocytes are Receptors for Bile Acids with a (Nor-)Ursodeoxycholane Scaffold.
DPhG Annual Meeting 2015, Düsseldorf, Germany, September 23 - September 25, 2015.
111.
Pagani G., Ventura Pereira J., Homeyer N., Stoldt V., Scharf R.E., Gohlke H.
THE PRO33 VARIANT OF PLATELET ΑLPHAIIB ΒETA3: allosteric changes resulting from a point mutation in the integrin ectodomain are associated with a prothrombotic receptor phenotyp.
ISTH 2015 Congress, Toronto, Canada, June 20 - June 25, 2015.
110.
Hanke C.A., Gohlke H.
Ligand-mediated and tertiary interactions cooperatively stabilize the P1 region in the guanine-sensing riboswitch.
Molecular Modeling Workshop 2015, Erlangen, Germany, March 9 - March 11, 2015.
109.
Homeyer,N., Gohlke H.
A Free Energy Workflow for Easy Setup of Binding Free Energy Calculations for Ligands Targeting Soluble or Membrane Proteins.
Free Energy Workshop (FEW'15), Münster, Germany, March 9 - March 11, 2015.
108.
Ciupka, D., Minges, A., Groth, G., Gohlke, H.
Potential of mean force calculations predict a stable conformational intermediate in the mechanism of pyruvate phosphate dikinase (PPDK).
MCBR4 Scientific Meeting, Heidelberg, Germany, February 23 - February 25, 2015.
107.
Gertzen C. G. W., Spomer L., Häussinger, D., Keitel V., Gohlke H.
Binding mode of TGR5 agonists.
VII FALK GASTRO-CONFERENCE: XXIII International Bile Acid Meeting, Freiburg i. Br., Germany, October 8. - October 9, 2014.
106.
Bonus M., Sommerfeld A., Häussinger, D., Gohlke H.
α5β1 integrins in hepatocytes act as receptors for bile acids with a (nor)ursodeoxycholane scaffold.
VII FALK GASTRO-CONFERENCE: XXIII International Bile Acid Meeting, Freiburg i. Br., Germany, October 8. - October 9, 2014.
105.
Frieg, B., Homeyer, N., Häussinger, D., Gohlke, H.
Molecular dynamic simulations reveal distinct effects of glutamine synthetase mutations that lead to glutamine deficiency and neonatal death.
Workshop on Computer Simulation and Theory of Macromolecules, Hünfeld, Germany, April 11 - April 12, 2014.
104.
Bonus M., Sommerfeld A., Häussinger, D., Gohlke H.
Conformational Response of α5β1-Integrin to Bile Acid Binding.
Workshop on Computer Simulation and Theory of Macromolecules, Hünfeld, Germany, April 11 - April 12, 2014.
103.
Ciupka, D., Minges, A., Groth, G., Gohlke, H.
MD simulations and free energy calculations in order to understand the swiveling mechanism of the kinase PPDK.
Workshop on Computer Simulation and Theory of Macromolecules, Hünfeld, Germany, April 11 - April 12, 2014.
102.
Krüger, D.M., Ignacio Garzon, J., Chacon, P., Gohlke, H.
Knowledge-based potentials in protein-protein docking.
10th International Conference on Chemical Structures and the 10th German Conference on Chemoinformatics, Noordwijkerhout, The Netherlands, June 1 - June 5, 2014.
101.
Metz, A., Schanda, Becker, Y., Grez, M., Wichmann, C., Gohlke, H.
Structure-Based Identification of Inhibitors of NHR2 Tetramerization.
CHI 9th Annual Drug Discovery Chemistry, San Diego, CA, USA, April 23 - April 25, 2014.
100.
Pagani, G., Homeyer, N., Stoldt V. R., Scharf R.E., Gohlke, H.
The HPA-1 polymorphism impacts the platelet-specific integrin αIIbß3 by a ripple effect.
Molecular Modeling Workshop 2014, Erlangen, Germany, March 16 - March 19, 2014.
99.
Hanke, C.A., Gohlke, H.
How tertiary interactions between the L2 and L3 loops affect the dynamics of the distant ligand binding site in the guanine sensing riboswitch.
NIC Symposium, Jülich, Germany, February 12 - February 13, 2014 2014.
98.
Pagani, G., Homeyer, N., Stoldt V. R., Scharf R.E., Gohlke, H.
The RIPPLE EFFECT: Connecting a single mutation in integrin with an increased tendency for myocardial infarction.
NIC Symposium, Jülich, Germany, February 12 - February 13, 2014.
97.
Saini, J.S., Homeyer, N., Fulle, S., Gohlke, H.
Selectivity and resistance in oxazolidinone binding to the large ribosomal subunit.
NIC Symposium, Jülich, Germany, February 12 - February 13, 2014.
96.
Gertzen, C.G.W. , Spomer, L., Schmitz, B., Häussinger, D., Keitel, V., Gohlke, H.
Why does TGR5 go to the membrane?.
1. International Conference of Collaborative Research Center SFB 974 “Liver Damage and Regeneration”, Duesseldorf, November 15 – November 16, 2013.
95.
Frieg, B., Homeyer, N., Häussinger, D., Gohlke, H.
Molecular mechanisms of glutamine synthetase deactivations that lead to congenital glutamine deficiency.
1. International Conference of Collaborative Research Center SFB 974 “Liver Damage and Regeneration”, Duesseldorf, November 15 – November 16, 2013.
94.
Bonus, M., Sommerfeld, A., Häussinger, D., Gohlke, H.
Modulation of alpha5beta1-integrin activity by bile acid derivatives..
1. International Conference of Collaborative research Center SFB 974, Düsseldorf, Germany, November 15 - November 16, 2013.
93.
Homeyer, N., Kolocouris, A., Gohlke, H.
How do influenza strain specific properties of the M2 channel determine its affinity for aminoadamantane anti-influenza agents?.
Computational Structural Bioinformatics Workshop, ACM BCB 2013, Washington D.C., USA, September 22 - September 25, 2013.
92.
Homeyer, N., Gohlke, H.
Towards understanding the effects of malignant mutations causing constitutive activation of the human receptor tyrosine kinase c-Kit.
Workshop on Computer Simulation and Theory of Macromolecules, Hünfeld, Germany, April 26 - April 27, 2013.
91.
Hanke, C., Buck, J., Schwalbe, H., Gohlke, H.
Destabilization of distant tertiary interactions affects the ligand binding site in the guanine sensing riboswitch.
Workshop on Computer Simulation and Theory of Macromolecules, Hünfeld, Germany, April 26 - April 27, 2013.
90. Pfleger, C., Gohlke, H.
Allosteric regulation based on changes in biomolecular flexibility and rigidity.
3rd Indo-German conference on Modelling Chemical and Biological (Re) activity (MCBR3), Chandigarh, India, February 26 - March 1, 2013.
[Awarded the "best poster award".]
89. Gertzen, C.G.W., Spomer, L., Schmitz, B., Keitel, V., Gohlke, H.,
Why does TGR5 go to the membrane?.
3rd Indo-German conference on Modelling Chemical and Biological (Re) activity (MCBR3), Chandigarh, India, February 26 - March 1, 2013.
88. Ciglia, E., Vergin, J., Moita, A., Bopp, B., Spanier, L., Kassack, M., Kurz, T., Jose, J., Groth, G., Gohlke, H.,
Determinants of HSP90 dimerization and design of peptidic and non-peptidic dimerization inhibitors.
3rd Indo-German conference on Modelling Chemical and Biological (Re) activity (MCBR3), Chandigarh, India, February 26 - March 1, 2013.
87. Metz, A., Schanda, J., Becker, Y., Grez, M., Wichmann, C., Gohlke, H.,
Structure-based identification of inhibitors of NHR2 tetramerization.
3rd Indo-German conference on Modelling Chemical and Biological (Re) activity (MCBR3), Chandigarh, India, February 26 - March 1, 2013.
86. Ben-Shalom, I., Pfeiffer-Marek, S., Gohlke, H.
Protein-ligand binding entropy in lead optimization.
27nd Molecular Modelling Workshop, Erlangen, Germany, February 25 - February 27, 2013. [Awarded the "best poster award".]
85. Gertzen, C.G.W., Schmitz, B., Nisius, B., Keitel, V., Gohlke, H.
A helical structure of the N-terminal part of the TGR5 C-terminus is required for receptor membrane localization.
22nd International Bile Acid Meeting (Hepatic and Extrahepatic Targets of Bile Acid Signaling), Vienna, Austria, September 14 - September 15, 2012.
84. Homeyer, N., Stoll, F., Hillisch, A., Gohlke, H.
Free energy calculations for lead optimization: How accurate can they be in an industrial drug discovery context?
22nd International Symposium on Medicinal Chemistry (EFMC-ISMC), Berlin, Germany, September 2 - September 6, 2012.
83. Saini, J., Fulle, S., Homeyer, N., Gohlke, H.
Structural and energetic determinants of Oxazolidinones binding to the large ribosomal subunit.
Workshop on Computer Simulation and Theory of Macromolecules, Hünfeld, Germany, April 20 - April 21, 2012.
82. Ciglia E., Gohlke H.
Inhibiting protein-protein interactions in HSP90 dimerization as a novel approach for targeting cancer.
26th Molecular Modelling Workshop, Erlangen, Germay, March 12-March 14, 2012.
81. Saini, J., Fulle, S., Gohlke, H.
Structural insights into the binding and resistance development of oxazolidinone antibiotics.
NIC symposium 2012, Jülich, Germany, February 7 - February 8, 2012.
80. Hanke, C., Buck, J., Schwalbe, H., Gohlke, H.
Influence of Mg2+ ions on the dynamics of the guanine-sensing riboswitch.
NIC symposium 2012, Jülich, Germany, February 7 - February 8, 2012.
79. Fulle, S., Saini, J., Gohlke, H.
Molecular recognition of RNA structures: challenges for modeling macromolecular flexibility and plasticity.
7th German Conference on Chemoinformatics, Goslar, Germany, November 6 - November 8, 2011.
78. Nisius, B., Gohlke, H.
Novel binding site descriptors based on DrugScore potential fields encoded by 3D Zernike descriptors.
7th German Conference on Chemoinformatics, Goslar, Germany, November 6 - November 8, 2011.
77. Saini, J., Fulle, S., Gohlke, H.
Molecular dynamics simulations of ribosome-oxazolidinone complexes reveal structural aspects for antibiotic design.
BioStruct MasterClass 2011, Heinrich Heine Universität, Düsseldorf, Germany, September 12 - September 15, 2011. [Awarded the 2nd "best poster award".]
76. Saini, J., Fulle, S., Gohlke, H.
Structural and energetic aspects of oxazolidinone antibiotics binding to the ribosomal structure.
From Computational Biophysics to Systems Biology 2011, Jülich, Germany, July 20 - July 22, 2011.
75. Klein, D.L., Hao, J., Berry, A., Gohlke, H.
Influence of thermostabilizing mutations in fructose-1,6-bisphosphate aldolases revealed by constraint network analysis.
From Computational Biophysics to Systems Biology 2011, Jülich, Germany, July 20 - July 22, 2011.
74. Krüger, D.M., Garzon, J.I., Chacon, P., Gohlke, H.
Predicting protein-protein interactions with DrugScorePPI: Docking, scoring, and in silico alanine-scanning.
From Computational Biophysics to Systems Biology 2011, Jülich, Germany, July 20 - July 22, 2011.
73. Kukic, P., Webb, H., Tynan-Conoly, B., O’Meara, F., Farrell, D., Gohlke, H., Baker, N., McIntosh, L., Lee, G., Nielsen, J.E.
The high-resolution probing of the electric fields in Hen Egg White Lysozyme.
25th Anniversary Symposium of The Protein Society , Boston, MA, USA, July 23 - July 27, 2011.
72.
Saini, J., Fulle, S., Gohlke, H.
Structural and energetic aspects of oxazolidinone antibiotics binding to the ribosomal structure.
9th International Conference on Chemical Structures, Noordwijkerhout, The Netherlands, June 5 - June 9, 2011.
71. Hanke, C., Buck, J., Schwalbe, H., Gohlke, H.
Investigating the conformational heterogeneity of riboswitches.
Joint Meeting of Swedish and German Biophysical Society, Hünfeld, Germany, June 2 - June 4, 2011.
70. Grimme, D., Gohlke, H.
Computational identification of protein interfaces that are potential targets for alpha-helix mimetics.
6th Polish - German Symposium on Pharmaceutical Sciences, Düsseldorf, Germany, May 20 - May 21, 2011.
69. Saini, J., Fulle, S., Gohlke, H.
Structural and energetic aspects of oxazolidinone antibiotics binding to the ribosomal structure.
6th Polish - German Symposium on Pharmaceutical Sciences, Düsseldorf, Germany, May 20 - May 21, 2011.
68. Metz, A., Schanda, J., Becker, Y., Wichmann, C., Grez, M., Gohlke, H.
Structure-based identification of inhibitors of protein-protein interactions.
6th Polish - German Symposium on Pharmaceutical Sciences, Düsseldorf, Germany, May 20 - May 21, 2011.
67. Rathi, P.C., Gohlke, H.
Understanding thermal adaptation of citrate synthase using constraint network analysis.
2nd CLIB International Conference, Düsseldorf, Germany, April 5 - April 6, 2011.
66. Grimme, D., Gohlke, H.
Computational identification of protein interfaces that are potential targets for alpha-helix mimetics.
Frountiers in Medicinal Chemistry - Joint German-Swiss Meeting on Medicinal Chemistry, Saarbrücken, Germany, March 20 - March 23, 2011.
65. Metz, A., Schanda, J., Becker, Y., Wichmann, C., Grez, M., Gohlke, H.
Structure-based identification of inhibitors of protein-protein interactions.
Frountiers in Medicinal Chemistry - Joint German-Swiss Meeting on Medicinal Chemistry, Saarbrücken, Germany, March 20 - March 23, 2011. [Awarded the "best poster award".]
64. Krüger, D.M., Garzon, J.I., Chacon Montes, P., Gohlke, H.
Predicting protein-protein interactions with DrugScorePPI: Fully-flexible docking, scoring, and in-silico alanine-scanning.
6th German Conference on Chemoinformatics, Goslar, Germany, November 7 - November 9, 2010.
63. Saini, J., Fulle, S., Gohlke, H.
Structural and energetic aspects of oxazolidinones binding to the ribosome and factor Xa.
BioStruct MasterClass 2010, Heinrich Heine Universität, Düsseldorf, Germany, September 6 - September 9, 2010.
62. Kopitz, H., Pfeiffer-Marek, S., Gohlke, H.
Neither small nor unimportant: Estimating entropic changes upon complex formation.
Gordon Research Conference on Computational Chemistry, Les Diablerets, Switzerland, August 29 - September 3, 2010.
61. Cashman, D., Kopitz, H., Pfeiffer-Marek, S., Gohlke, H.
An analysis of the difference between the Generalized Born solvent model and the distance dependent dielectric model for normal mode analysis.
Molecular Modeling Workshop 2010, Erlangen, Germany, March 15 - March 16, 2010.
60. Klein, D.L., Radestock, S., Gohlke, H.
Improving protein stability by identifying and reinforcing structural weak spots.
Molecular Modeling Workshop 2010, Erlangen, Germany, March 15 - March 16, 2010.
59. Grimme, D., Grombacher, T., Rippmann, F., Gohlke, H.
Identification of protein-protein complexes that are potentially suited for inhibition by alpha-helix mimetics.
Molecular Modeling Workshop 2010, Erlangen, Germany, March 15 - March 16, 2010.
58. Krüger, D.M., Gohlke, H.
DrugScorePPI for scoring protein-protein interactions: Improving a knowledge-based scoring function by atomtype-based QSAR.
5th German Conference on Chemoinformatics (23. CIC-Workshop 2009), Goslar, Germany, November 8 - November 10, 2009.
57. Kopitz, H., Gohlke, H.
Neither small nor unimportant, yet overlooked: How much unbound ligands contribute to the thermodynamic inhibition profile of thrombin inhibitors.
2nd Symposium on "Modeling Chemical and Biological (Re-)activity" (MCBR2), Wildbad Kreuth, Germany, October 4 - October 7, 2009.
56. Fulle, S., Gohlke, H.
Constraint counting on ribosomal structures: Linking flexibility and function.
2nd Symposium on "Modeling Chemical and Biological (Re-)activity" (MCBR2), Wildbad Kreuth, Germany, October 4 - October 7, 2009.
55. Kazemi, S., Krüger, D. M., Gohlke, H.
Elastic potential grids: Accurate and efficient representation of intermolecular interactions for fully-flexible docking.
Molecular Modeling Workshop 2009, Erlangen, Germany, September 6 - September 7, 2009.
54. Koller, A. N., Gohlke, H.
Temperature-jump MD simulation of trpzip2C for comparison with fast IR spectroscopy.
Molecular Modeling Workshop 2009, Erlangen, Germany, September 6 - September 7, 2009.
53. Kopitz, H., Gohlke, H.
Neither small nor unimportant, yet overlooked: How much unbound ligands contribute to the thermodynamic inhibition profile of thrombin inhibitors.
Molecular Modeling Workshop 2009, Erlangen, Germany, September 6 - September 7, 2009.
52. Pfleger, C., Gohlke, H.
Improved consistency of protein flexibility analysis by fluctuating hydrogen bond networks.
Molecular Modeling Workshop 2009, Erlangen, Germany, September 6 - September 7, 2009.
51. Radestock, S., Gohlke, H.
Exploiting the link between protein rigidity and thermostability for data-driven protein engineering.
European Conference on Chemistry for Life Sciences, Frankfurt a. M., Germany, September 2 - September 5, 2009.
50. Metz, A., Schanda, J., Becker, Y., Gomes, C. P., Krüger, D. M., Wichmann, C., Göbel, M., Koch, J., Grez, M., Gohlke, H.
From structures to hot-spots to inhibitors. Knowledge-driven design of peptidomimetic modulators of a protein-protein interaction.
GDCh Wissenschaftsforum, Frankfurt a. M., Germany, August 30 - September 2, 2009.
49. Radestock, S., Gohlke, H.
Exploiting the link between protein rigidity and thermostability for data-driven protein engineering
GDCh Wissenschaftsforum, Frankfurt a. M., Germany, August 30 - September 2, 2009.
48. Kotthaus, J., Lunk, I., Gohlke, H., Clement, B.
Alkenyl-amidines and -guanidines as inhibitors of human DDAH-1 and their selectivity over arginase.
2. PharmSciFair, Nice, France, June 8 - June 12, 2009.
47. Ahmed, A., Koller, A. N., Gohlke, H.
Multi-scale modelling of macromolecular conformational changes.
4. German Conference on Chemoinformatics (22. CIC-Workshop 2008), Goslar, Germany, November 9  - November 11, 2008.
46. Metz, A., Pfleger. C., Kopitz, H., Gohlke, H.
Designing peptidic and peptidomimetic modulators of protein-protien interactions based on the analysis of binding energetics.
NBCR summer institute 2008, LaJolla, USA, August 4 - August 8, 2008.
45. Radestock, S., Gohlke, H.
Constraint network analysis: A computational framework for chracterizing protein stability features.
From Computational Biophysics to Systems Biology 2008, Jülich, Germany, May 19 - May 21, 2008.
44. Fulle, S., Gohlke, H.
Determining RNA flexibility by graph theory: ribosomal exit tunnel as a case study.
From Computational Biophysics to Systems Biology 2008, Jülich, Germany, May 19 - May 21, 2008.
43. Dejung, M., Radestock, S., Gohlke, H.
Web interface with advanced query properties for the Binding Interface (BIF) database
22th Darmstaetter Molecular Modeling Workshop, Erlangen, Germany, April 29 - April 30, 2008.
42. Kopitz, H., Metz, A., Pfeffer. P., Zivcovic, A., Engels, J. W., Gohlke, H.
Molecular recognition and thermo-dymanics of RNS-ligand complexes - structure-based free energy methods for RNA systems.
Graduate School of the SFB 579 "RNA-Ligand Interactions", Frankfurt am Main, Germany, March 4, 2008.
41. Bozilovic, J., Bats, J. W., Koller, A. N., Gohlke, H., Engels, J. W.
Synthesis and properties of Fluoroindoles, and 7-N-purine as RNA substitutes.
International Symposium "RNA-Ligand-Interactions", Frankfurt am Main, Germany, September 27 - September 29, 2007.
40. Fulle, S., Gohlke, H.
Investigating the active role of the ribosomal tunnel by modeling approaches at multiple scales.
International Symposium "RNA-Ligand-Interactions", Frankfurt am Main, Germany, September 27 - September 29, 2007.
39. Kopitz, H., Zivcovic, A., Engels, J. W., Gohlke, H.
Determinants of the unexpected stability of RNA fluorobenzene self pairs: Unveiling the Janus face of organic fluorine.
International Symposium "RNA-Ligand-Interactions", Frankfurt am Main, Germany, September 27 - September 29, 2007.
38. Ahmed, A., Arnaout, M. A., Goodman, S., Rippmann, F., Gohlke, H.
Multi-scale modelling of macromolecular conformational changes.
Methods of Molecular Simulation, Heidelberg, Germany, September 24 - September 26, 2007.
37. Schmidt, E., Koller, A. N., Gohlke, H.
Consistent flexibility prediction for proteins.
Methods of Molecular Simulation, Heidelberg, Germany, September 24 - September 26, 2007.
36. Krüger, D. M., Gohlke, H., Evers, A.
Comparative evaluation of structure- and ligand-based virtual screening protocols: An extensive study considering hitlist complementarity.
21th Darmstaetter Molecular Modeling Workshop, Erlangen, Germany, May 15 - May 16, 2007.
35. Metz, A., Gohlke, H.
The impact of explicit solvent on endpoint free energy calculations:Hybrid solvation model for MM–PB/SA.
21th Darmstaetter Molecular Modeling Workshop, Erlangen, Germany, May 15 - May 16, 2007.
34. Pfleger, C., Gohlke, H.
Plasticity of protein-protein interfaces investigated by MD and constrained geometric simulations.
21th Darmstaetter Molecular Modeling Workshop, Erlangen, Germany, May 15 - May 16, 2007.
33. Koller, A. N., Radestock, S., Gohlke, H.
Characterization of the unfolded state of hen lysozyme by combining MD and NMR.
Workshop on Computer Simulation and Theory of Macromolecules, Huenfeld, Germany, April 20 - April 22, 2007.
32. Kopitz, H., Zivcovic, A., Engels, J. W., Gohlke, H.
The same but for different reasons: Determinants of the unexpected stability of RNA fluorobenzene self pairs.
Workshop on Computer Simulation and Theory of Macromolecules, Huenfeld, Germany, April 20 - April 22, 2007.
31. Metz, A., Gohlke, H.
The impact of explicit solvent representation in endpoint free energy calcualtion: Hybrid solvation medhod for MM-PB/SA.
Rhein-Main Molecualr Modelling Workshop, Darmstadt, Germany, Novemebr 11, 2006.
30. Jimenez Vaquero, T., Gohlke, H.
Predicting protein function by binding pocket comparison based on molecular interaction fields.
7th Spanish Symposium on Bioinformatics and Computational Biology, Zaragoza, Spain, November 20 - 23 November, 2006.
29. Haj Kazemi, S., Gohlke, H.
Elastic potential grids allow for protein flexibility in docking.
7th Spanish Symposium on Bioinformatics and Computational Biology, Zaragoza, Spain, November 20 - 23 November, 2006.
28. Fulle, S., Gohlke, H.
Investigating the dynamical aspects of the ribosomal exit tunnel.
Gordon Research Conference on Computational Chemistry, Les Diablerets, Switzerland, October 8 - October 13, 2006.
27. Fulle, S., Gohlke, H.
Flexibility prediction of RNA structures as a basis for coarse grained RNA simulation.
Method of Molecular Simulation 2006, Heidelberg, Germany, September 20 - 22, 2006.
26. Bozilovic, J., Bats, J. W., Koller, A. N., Gohlke, H., Engels, J. W.
Fluorinated indols and 7-N purine as RNA base analogues. Design, synthesis, thermodynamic and structural analysis.
XVIIth International Roundtable on Nucleosides, Nucleotides, and Nucleic Acids, Bern, Switzerland, September 3 - September 7, 2006.
25. Haj Kazemi, S., Gohlke, H.
Elastic potential grids allow for protein flexibility in docking
20th Darmstaetter Molecular Modeling Workshop, Erlangen, May 23 - May 24, 2006.
24. Pfeffer, P., Gohlke, H.
DrugScoreRNA: A Knowledge-Based Approach to Score RNA-Ligand Complexes
20th Darmstaetter Molecular Modeling Workshop, Erlangen, May 23 - May 24, 2006.
23. Kestner, E., Gohlke, H.
Influence of conformational flexibility in binding free energy calculations: HIV1-TAR RNA as a drug target
20th Darmstaetter Molecular Modeling Workshop, Erlangen, May 23 - May 24, 2006.
22. Radestock, S., Gohlke, H.
Molecular dynamics simulations of unfolded protein states
20th Darmstaetter Molecular Modeling Workshop, Erlangen, May 23 - May 24, 2006.
21. Jimenez, T., Buhr, F., Gohlke, H.
Legendre polynomial-based representations of binding pockets for rapid prefiltering in structure to function predictions
20th Darmstaetter Molecular Modeling Workshop, Erlangen, May 23 - May 24, 2006.
20. Fulle, S., Gohlke, H.
A topological network representation applicable to flexibility predictions of RNA structures
20th Darmstaetter Molecular Modeling Workshop, Erlangen, May 23 - May 24, 2006.
19. Jimenez T., Derksen S., Schmidt E., Gohlke H.
Comparing binding pockets based on knowledge-based potential fields
19th Darmstaedter Molecular Modeling Workshop, May 3 - May 4, 2005.
18. Gonzalez-Ruiz, D., Gohlke, H.
Incorporating quantitative experimental chemical shifts information into protein-ligand docking algorithms
19th Darmstaedter Molecular Modeling Workshop, May 3 - May 4, 2005.
17. Koller, A. N., Gohlke, H.
Probing molecular forces in nucleic acids by free energy calculations: Base-pairing and stacking interactions of general fluorobases
Workshop on Computer Simulation and Theory of Macromolecules, Huenfeld, Germany, April 22 - April 24, 2005.
16. Radestock, S., Boehm, M., Gohlke, H.
Improving Binding Mode Predictions by Docking into Protein Specifically Adapted Potential Fields
18th CIC Workshop, Boppard, Germany, November 14 - November 16, 2004.
15. Silber K., Gohlke, H., Wiesner, J., Heidler, P., Kurz, T., Jomaa, H., Klebe, G.
Rationalizing Inhibitor Potency for New Antimalarials - 3D QSAR, Docking, and AFMoC for DOXP-Reductoisomerase Inhibitors
15th European Symposium on QSAR & Molecular Modeling (EuroQSAR2004), Istanbul, Turkey, September 5 - September 10, 2004.
14. Gohlke, H., Klebe, G.
AFMoC - Adaptation of Fields for Molecular Comparison: Tailoring knowledge-based pair-potentials towards a protein-specifically adapted scoring function
225th ACS National Meeting, New Orleans, LA, USA, March 23 - March 27, 2003.
13. Gohlke, H., Case, D. A.
Insights into Protein-Protein Binding by Binding Free Energy Calculations and Free Energy Decomposition.
2002 Computational Chemistry Gordon Research Conference, New London, NH, USA, June 30 - July 5, 2002.
12. Gohlke, H., Case, D. A.
Insights into Protein-Protein Interactions by Computational Biophysics: Cooperative Effects in Ras-Effector Binding Propagate Through Protein Structure.
4th National Meeting of the AvHAA, Berkeley, CA, USA, May 31 - June 1, 2002.
11. Gohlke, H., Case, D. A.
Insights into Protein-Protein Interactions by Computational Biophysics: Cooperative Effects in Ras-Effector Binding Propagate Through Protein Structure.
SOF Spring Research Symposium, La Jolla, CA, USA, May 23, 2002.
10. Velec, H., Gohlke, H., Klebe, G.
Knowledge-based Pair Potentials Derived from Small Molecule Crystal Data to Rank Protein-Ligand Complexes.
16th Molecular Modeling Workshop, Darmstadt, Germany, May 7 - May 8, 2002.
9. Silber, K., Gohlke, H., Sohn, C., Klebe, G.
Combining Receptor-based and Ligand-based Searching Strategies for Virtual Screening.
16th Molecular Modeling Workshop, Darmstadt, Germany, May 7 - May 8, 2002.
8. Silber, K., Gohlke H., Sohn, C., Klebe, G.
Combining Receptor-based and Ligand-based Searching Strategies for Virtual Screening.
GDCh-Jahrestagung Chemie, Würzburg, Germany, Sept., 23 - Sept. 29, 2001.
7. Sotriffer, C., Gohlke, H., Klebe, G.
Docking with knowledge-based potentials: A comparative evaluation of DrugScore.
4th International Conference on Molecular Structural Biology, Wien, Austria, September 5 - September 9, 2001.
6. Gohlke, H., Klebe, G.
Combining Receptor Information and 3D QSAR Ligand Analysis: AFMoC - Adaptation of Fields for Molecular Comparison.
15th Molecular Modeling Workshop, Darmstadt, Germany, May 22 - May 23, 2001.
5. Gohlke, H., Dullweber, F., Kamm, W., Behrens, I., März, J., Kissel, T., Klebe, G.
Neural Network Based Prediction of Human Intestinal Absorption.
14th Molecular Modeling Workshop, Darmstadt, Germany, May 30 - May 31, 2000.
4. Gohlke, H., Dullweber, F., Kamm, W., Behrens, I., März, J., Kissel, T., Klebe, G.
Neural Network Based Prediction of Human Intestinal Absorption.
logP2000-Symposium, Lausanne, Swiss, March 5 - March 9, 2000.
3. Gohlke, H., Dullweber, F., Kamm, W., Behrens, I., März, J., Kissel, T., Klebe, G.
Prediction of Human Intestinal Absorption.
Jahrestagung der DPhG, Frankfurt, Germany, Oct. 6 – Oct. 9, 1999.
2. Gohlke, H., Hendlich, M., Klebe G.
Knowledge-based Scoring Function to Predict Protein-Ligand Interactions.
12th Workshop on Molecular Modeling, Darmstadt, Germany, May 19 - May 20, 1998.
1. Gohlke, H., Immel, S., Lichtenthaler, F. W., Schmitt, G. E.
ß(1->3)- and ß(1->6)-Linked Cyclogalactofuranosides: Conformations and Molecular Shapes.
9th International Symposium on Cyclodextrins, Santiago de Compostella, Spain, May 31 - June 31, 1998.
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