Oral Presentations

107. Gohlke, H.
What to gain from protein statics.
Satellite symposium to the 33rd Molecular Modelling Workshop, Erlangen, Germany, April 11th - April 11th, 2019. (Invited lecture)
 
106. Gohlke, H.
Functional selectivity and basal activity of G-protein coupled receptors deduced from network rigidity.
CECAM Workshop Multiscale Modeling from Macromolecules to Cell: Opportunities and Challenges of Biomolecular Simulations, Lausanne, Switzerland, February 4th - February 6th, 2019. (Invited lecture)
 
105. Gohlke, H.
Functional selectivity and basal activity of G-protein coupled receptors deduced from network rigidity.
International Conference on Advances in Material Science and Applied Biology(AMSAB-2019), Mumbai, India, January 8th - January 10th, 2019. (Keynote lecture)
 
104. Gohlke, H.
Approaches in computational enzyme engineering.
Aachen Protein Engineering Symposium, Aachen, Germany, October 7th - October 10th, 2018. (Invited lecture)
 
103. Gohlke, H.
What to get from floppy modes? Linking biomolecular flexibility and thermodynamics.
CECAM Workshop Normal modes of biological macromolecules: methods and applications, Paris, France, September 12th - September 14rd, 2018. (Invited lecture)
 
102. Gohlke, H.
Free energy profile and the dimer-to-monomer equilibrium of the phospholipase PlaF from Pseudomonas aeruginosa.
256th ACS National Meeting, Boston, MA, USA, August 19th - August 23rd, 2018.
 
101. Gohlke, H.
From hot spots and transient pockets to inhibitors of protein-protein interactions with in vivo activity.
BMFZ Symposium 2018, Duesseldorf, Germany, July 5th, 2018. (Invited lecture)
 
100. Gohlke, H.
Molecular mechanisms of glutamine synthetase deactivation and reactivation.
Protein Electrostatics Meeting 2018, Belgrade, Serbia, June 25th - June 28th, 2018.
 
99. Gohlke, H.
Supercomputing and modeling at the molecular level for the human brain.
Computing in Chemistry, Biology, and Medicine 2017, Hyderabad, India, November 29th - November 30th, 2017. (Invited lecture)
 
98. Gohlke, H.
Differential action of agonists, antagonists, and inverse agonists of the β2 adrenoreceptor deduced from network rigidity.
2nd International Conference on Bioinformatics, Simulations and Modeling 2017, Talca, Chile, November 20th - November 24th, 2017. (Invited lecture)
 
97. Gohlke, H.
Supercomputing and modeling for the human brain at the molecular level.
Supercomputing and Modeling for the Human Brain General Assembly 2017, Jülich, Germany, November 7th - November 8th, 2017. (Keynote lecture)
 
96. Gohlke, H.
Differential action of agonists, antagonists, and inverse agonists of the β2 adrenoreceptor deduced from network rigidity.
GCC 2017 - 13th German Conference on Chemoinformatics, Mainz, Germany, November 5th - November 7th, 2017. (Invited talk)
 
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 Bioprinting, 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 lecture)
 
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.