Showing results (1-10 of 771) with videos related to
Sort By:
Pageof 78
Journal of Chemical Information and Modeling|April 10, 2025
Comparing Molecules Generated by MMPDB and REINVENT4 with Ideas from Drug Discovery Design TeamsShan Sun, David J HugginsFrontiers in Molecular Biosciences|October 13, 2022
Assessing the effect of forcefield parameter sets on the accuracy of relative binding free energy calculationsShan Sun, David J HugginsJournal of Computational Chemistry|March 30, 2012
Benchmarking the thermodynamic analysis of water molecules around a model beta sheetDavid J HugginsThe Journal of Chemical Physics|February 25, 2012
Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP modelsDavid J HugginsPhysical Chemistry Chemical Physics : PCCP|October 6, 2012
Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomoleculesDavid J HugginsJournal of Structural Biology|September 17, 2016
Studying the role of cooperative hydration in stabilizing folded protein statesDavid J HugginsJournal of Chemical Theory and Computation|March 10, 2022
Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy CalculationsDavid J HugginsJournal of Molecular Graphics & Modelling|August 24, 2020
Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2David J HugginsJournal of Chemical Theory and Computation|November 21, 2015
Estimating Translational and Orientational Entropies Using the k-Nearest Neighbors AlgorithmDavid J HugginsBiophysical Journal|February 19, 2015
Quantifying the entropy of binding for water molecules in protein cavities by computing correlationsDavid J HugginsPageof 78