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Journal of Chemical Theory and Computation|July 7, 2025
A Simple, Polarizable, Rigid, 3-Point Water Model Using the Direct Polarization ApproximationLiangyue W Drew, Michael K GilsonJournal of Chemical Theory and Computation|December 3, 2015
Sensitivity Analysis and Charge-Optimization for Flexible Ligands: Applicability to Lead OptimizationMichael K GilsonJournal of Chemical Theory and Computation|June 25, 2013
Stress Analysis at the Molecular Level: A Forced Cucurbituril-Guest Dissociation PathwayMichael K GilsonPhysical Chemistry Chemical Physics : PCCP|April 20, 2021
Mechanistic analysis of light-driven overcrowded alkene-based molecular motors by multiscale molecular simulationsMudong Feng, Michael K GilsonJournal of Chemical Theory and Computation|March 27, 2024
Free Energy Density of a Fluid and Its Role in Solvation and BindingMichael K Gilson, Tom KurtzmanBiophysical Journal|July 9, 2004
On the theory of noncovalent bindingMihail Mihailescu, Michael K GilsonJournal of Computational Chemistry|October 24, 2002
Enhanced docking with the mining minima optimizer: acceleration and side-chain flexibilityVisvaldas Kairys, Michael K GilsonAnnual Review of Biophysics|January 28, 2020
Enhanced Diffusion and Chemotaxis of EnzymesMudong Feng, Michael K GilsonScientific Reports|January 14, 2021
Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluationGermano Heinzelmann, Michael K GilsonThe Journal of Chemical Physics|August 24, 2018
Protein-ligand binding enthalpies from near-millisecond simulations: Analysis of a preorganization paradoxAmanda Li, Michael K GilsonPageof 16