S. Krimmer

发表

Active Site Mapping of an Aspartic Protease by Multiple Fragment Crystal Structures: Versatile Warheads To Address a Catalytic Dyad.

G. Klebe, A. Heine, M. Weiss, 2016, Journal of medicinal chemistry.

Systematic Correlation of Structural, Thermodynamic and Residual Solvation Properties of Hydrophobic Substituents in Hydrophobic Pockets Using Thermolysin as a Case Study

G. Klebe, A. Heine, S. Krimmer, 2017 .

Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors

Gerhard Klebe, Michael Betz, G. Klebe, 2014, ChemMedChem.

How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin.

G. Klebe, A. Heine, J. Schiebel, 2017, Journal of the American Chemical Society.

High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.

Gerhard Klebe, Michael Krug, Manfred S Weiss, 2016, Structure.

Experimental Active-Site Mapping by Fragments: Hot Spots Remote from the Catalytic Center of Endothiapepsin.

G. Klebe, A. Heine, M. Weiss, 2016, Journal of medicinal chemistry.

Paying the Price of Desolvation in Solvent-Exposed Protein Pockets: Impact of Distal Solubilizing Groups on Affinity and Binding Thermodynamics in a Series of Thermolysin Inhibitors.

G. Klebe, A. Heine, S. Krimmer, 2017, Journal of medicinal chemistry.

Cryo-EM analyses of wild-type and oncogenic KIT mutants reveal structural oncogenic plasticity and a novel “Achilles heel” for therapeutic intervention

I. Lax, J. Schlessinger, Sangwon Lee, 2022, bioRxiv.

Insights on JAK2 Modulation by Potent, Selective, and Cell-Permeable Pseudokinase-Domain Ligands.

Ana S. Newton, W. L. Jorgensen, J. Schlessinger, 2022, Journal of medicinal chemistry.

Synthesis and characterization of poly(ε-caprolactone)-block-poly[N-(2-hydroxypropyl)methacrylamide] micelles for drug delivery.

J. Kopeček, Jihua Liu, H. Pan, 2011, Macromolecular bioscience.

Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core.

Ana S. Newton, W. L. Jorgensen, J. Schlessinger, 2020, Journal of medicinal chemistry.

Thermodynamics of protein–ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data

Gerhard Klebe, Stefan G. Krimmer, G. Klebe, 2015, Journal of Computer-Aided Molecular Design.

Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2

Stefan G Krimmer, Julian Tirado-Rives, William L Jorgensen, 2020, J. Chem. Inf. Model..

Elucidating the Origin of Long Residence Time Binding for Inhibitors of the Metalloprotease Thermolysin.

G. Klebe, A. Heine, R. Karlsson, 2017, ACS chemical biology.

Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study.

Johannes Schiebel, Xiaojie Wang, Martin Stieler, 2016, ACS chemical biology.

Structural basis for ligand reception by anaplastic lymphoma kinase

I. Lax, J. Schlessinger, Y. Tsutsui, 2021, Nature.

Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.

Gerhard Klebe, Stefan G Krimmer, Michael Betz, 2016, Journal of medicinal chemistry.

Optimization of Pyrazoles as Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor

W. L. Jorgensen, M. J. Robertson, S. Krimmer, 2018, ChemMedChem.

Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant.

Ana S. Newton, W. L. Jorgensen, J. Schlessinger, 2021, Tetrahedron letters.

Bayesian analysis of isothermal titration calorimetry for binding thermodynamics

David D. L. Minh, Ariën S. Rustenburg, V. Pande, 2018, bioRxiv.

Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies.

Ana S. Newton, W. L. Jorgensen, J. Schlessinger, 2022, ACS medicinal chemistry letters.

Impact of Surface Water Layers on Protein-Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case?

Gerhard Klebe, Michael Betz, Tobias Wulsdorf, 2016, J. Chem. Inf. Model..

Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor.

Ana S. Newton, W. L. Jorgensen, J. Tirado-Rives, 2017, ACS medicinal chemistry letters.

Unveiling molecular insights into the mechanism of activation of oncogenic phosphoinositide 3-kinase mutants

J. Schlessinger, S. Krimmer, 2022, Proceedings of the National Academy of Sciences of the United States of America.

How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1' Pocket of Thermolysin.

G. Klebe, A. Heine, J. Schiebel, 2017, Journal of the American Chemical Society.

Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study.

G. Klebe, A. Heine, M. Weiss, 2016, ACS chemical biology.

Cryo-EM analyses of KIT and oncogenic mutants reveal structural oncogenic plasticity and a target for therapeutic intervention

I. Lax, J. Schlessinger, Sangwon Lee, 2023, Proceedings of the National Academy of Sciences of the United States of America.