Poster Presentations

134. Dittrich, J., Schmidt, D., Pfleger, C., Gohlke, H.
Converging a knowledge-based scoring function: DrugScore2017
32nd Molecular Modelling Workshop, Erlangen, Germany, March 12 - March 14, 2018.
133. Porta, N., Sommer, G., Rehberg, N., Müller, T. J. J., Kalscheuer, R., Gohlke, H.
Impact of allosteric inhibitors on on MRSA pyruvate kinase conformational dynamics.
32nd Molecular Modelling Workshop, Erlangen, Germany, March 12 - March 14, 2018. [Awarded the "best poster award".]
132. Bonus, M., Prescher, M., Schmitt, L., Gohlke, H.
Lipid transport by the ABC Transporter MDR3.
NIC symposium, Jülich, Germany, February 22 - February 23, 2018.
131. Gertzen C. G. W., Spomer L., Greife A., Seidel C. A. M., Keitel V., Gohlke H.
Dimerization interfaces of the GPCR TGR5.
NIC symposium, Jülich, Germany, February 22 - February 23, 2018.
130. Schott-Verdugo, S., Ahmad, S., Batra-Safferling, B., Granzin, J., Kovacic, F., Jaeger, K.-E., Gohlke, H.
Free energy profile and the dimer-to-monomer equilibrium of the phospholipase PlaF from Pseudomonas aeruginosa.
NIC symposium, Jülich, Germany, February 22 - February 23, 2018.
129. Pfleger, C., Bonus, M., Frieg, B., Otte, M., Schweinitz, A., Kondapuram, M., Leypold, T., Kusch, J., Benndorf, K., Gohlke, H.
Disinhibition and inhibition of HCN2 channel function by ligand binding to the cyclic nucleotide binding domain.
NIC symposium, Jülich, Germany, February 22 - February 23, 2018.
128. Schmidt, D., Pfleger, C., Hermans, S., Boehm, M., Gohlke, H.
Transient Pocket Identification and Evaluation of Their Role for Allostery.
62nd Annual Meeting of the Biophysical Society, San Francisco, USA, February 17 - February 21, 2017.
127. Schmidt, D., Pfleger, C., Hermans, S., Boehm, M., Gohlke, H.
Transient Pocket Identification and Evaluation of Their Role for Allostery.
13th German Conference on Chemoinformatics, Mainz, Germany, November 5- November 7, 2017.
126. Schott-Verdugo, S., Ahmad, S., Mulnaes, D., Dick, M., Gohlke, H.
Structural model of the ethylene receptor (ETR1) transmembrane domain and energetics of phospholipase B (PlbF) dimerization and loading.
CRC 1208 Conference "Dynamics of Membrane Systems", Düsseldorf, Germany, September 13 - September 15, 2017.
125. 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.
124. Bonus, M., Sommerfeld, A., Häussinger, D., Gohlke, H.
α5β1 integrins are receptors for bile acids with a (nor-)ursodeoxycholane scaffold.
XXIII International Bile Acid Meeting, Düsseldorf, Germany, June 17 - June 18, 2016. [Awarded the "second poster award".]
123. Bonus, M., Gohlke, H.
Lipid transport by the ABC Transporter MDR3.
NIC symposium, Jülich, Germany, February 11 - 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 11 - 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 11 - 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.