Michael K Gilson

发表

The bioinformatics of molecular recognition

Michael K Gilson, 2002, Journal of molecular recognition : JMR.

Predicting Binding Free Energies: Frontiers and Benchmarks.

David L Mobley, Michael K Gilson, 2017, Annual review of biophysics.

Ten Years of Standardizing Proteomic Data: A Report on the HUPO‐PSI Spring Workshop

Henning Hermjakob, Andrew R Jones, Pierre-Alain Binz, 2012, Proteomics.

Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories.

Michael K Gilson, Tom Kurtzman, Kamran Haider, 2018, Journal of chemical theory and computation.

Modeling Protein-Ligand Binding by Mining Minima.

Wei Chen, Michael K Gilson, Simon P Webb, 2010, Journal of chemical theory and computation.

Toward Learned Chemical Perception of Force Field Typing Rules.

David L Mobley, Michael R Shirts, Michael K Gilson, 2019, Journal of chemical theory and computation.

Discovering de novo peptide substrates for enzymes using machine learning

Michael K Gilson, Pu Yang, Matthew Thompson, 2018, Nature Communications.

Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking.

Shuai Liu, Chenghua Shao, Rommie E Amaro, 2019, Structure.

Evaluation of the substrate envelope hypothesis for inhibitors of HIV‐1 protease

Michael K Gilson, Visvaldas Kairys, Miguel X Fernandes, 2007, Proteins.

Additivity in the analysis and design of HIV protease inhibitors.

Bruce Tidor, Michael K Gilson, Akbar Ali, 2009, Journal of medicinal chemistry.

Evaluating the Accuracy of the Quasiharmonic Approximation.

Michael K Gilson, M. Gilson, Chia-En Chang, 2005, Journal of chemical theory and computation.

Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces.

Lauren Wickstrom, Michael K Gilson, Tom Kurtzman, 2016, The journal of physical chemistry. B.

Digital chemistry in the Journal of Medicinal Chemistry.

Michael K Gilson, M. Gilson, Shaomeng Wang, 2014, Journal of medicinal chemistry.

Concepts in receptor optimization: targeting the RGD peptide.

Michael K Gilson, Wei Chen, Chia-en Chang, 2006, Journal of the American Chemical Society.

Entropy–enthalpy transduction caused by conformational shifts can obscure the forces driving protein–ligand binding

Andrew T. Fenley, Michael K Gilson, Andrew T Fenley, 2012, Proceedings of the National Academy of Sciences.

Sensitivity Analysis and Charge-Optimization for Flexible Ligands: Applicability to Lead Optimization.

Michael K Gilson, 2006, Journal of chemical theory and computation.

On the theory of noncovalent binding.

Michael K Gilson, M. Gilson, M. Mihăilescu, 2004, Biophysical journal.

Configurational entropy in protein-peptide binding: computational study of Tsg101 ubiquitin E2 variant domain with an HIV-derived PTAP nonapeptide.

Yuan-Ping Pang, Michael K Gilson, Sandeep Somani, 2009, Journal of molecular biology.

Symmetry numbers for rigid, flexible, and fluxional molecules: theory and applications.

Michael K Gilson, M. Gilson, K. Irikura, 2010, The journal of physical chemistry. B.

Design of Mutation‐resistant HIV Protease Inhibitors with the Substrate Envelope Hypothesis

Hong Cao, Bruce Tidor, Michael K Gilson, 2007, Chemical biology & drug design.

Force and Stress along Simulated Dissociation Pathways of Cucurbituril-Guest Systems.

Michael K Gilson, Camilo Velez-Vega, M. Gilson, 2012, Journal of chemical theory and computation.

New ultrahigh affinity host-guest complexes of cucurbit[7]uril with bicyclo[2.2.2]octane and adamantane guests: thermodynamic analysis and evaluation of M2 affinity calculations.

Michael K Gilson, Yoshihisa Inoue, Young Ho Ko, 2011, Journal of the American Chemical Society.

Protein folding and binding: from biology to physics and back again.

Michael K Gilson, Sheena E Radford, S. Radford, 2011, Current opinion in structural biology.

Binding enthalpy calculations for a neutral host-guest pair yield widely divergent salt effects across water models.

Andrew T. Fenley, Michael K Gilson, Niel M. Henriksen, 2015, Journal of chemical theory and computation.

Sampling conformations in high dimensions using low-dimensional distribution functions.

Michael K Gilson, Sandeep Somani, M. Gilson, 2009, The Journal of chemical physics.

Toward the Design of Mutation‐Resistant Enzyme Inhibitors: Further Evaluation of the Substrate Envelope Hypothesis

Viney Lather, Michael K Gilson, Visvaldas Kairys, 2009, Chemical biology & drug design.

Grid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril.

Michael K Gilson, M. Gilson, C. Nguyen, 2012, The Journal of chemical physics.

The electrostatic response of water to neutral polar solutes: implications for continuum solvent modeling.

Andrew T. Fenley, Michael K Gilson, Neil V Sapra, 2013, The Journal of chemical physics.

HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.

Hong Cao, Bruce Tidor, Michael K Gilson, 2008, Journal of the American Chemical Society.

Escaping Atom Types in Force Fields Using Direct Chemical Perception.

David L Mobley, Michael R Shirts, Michael K Gilson, 2018, Journal of chemical theory and computation.

Bind3P: Optimization of a Water Model Based on Host-Guest Binding Data.

Michael K Gilson, Niel M. Henriksen, Jian Yin, 2018, Journal of chemical theory and computation.

Testing inhomogeneous solvation theory in structure-based ligand discovery

Michael K Gilson, Tom Kurtzman, Brian K Shoichet, 2017, Proceedings of the National Academy of Sciences.

Extraction of configurational entropy from molecular simulations via an expansion approximation.

Michael K Gilson, M. Gilson, B. Killian, 2007, The Journal of chemical physics.

Host-guest complexes with protein-ligand-like affinities: computational analysis and design.

Michael K Gilson, Yoshihisa Inoue, M. Gilson, 2009, Journal of the American Chemical Society.