Showing results (1-10 of 156) with videos related to
Sort By:
Pageof 16
Journal of Chemical Information and Modeling|August 17, 2018
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural PropertiesAlexander D Wade, Lee-Ping Wang, David J HugginsJournal of Chemical Theory and Computation|October 5, 2019
Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy MethodAlexander D Wade, David J HugginsJournal of Chemical Information and Modeling|August 19, 2020
Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy MethodAlexander D Wade, David J HugginsJournal of Chemical Information and Modeling|May 4, 2019
Computational Fluorine Scanning Using Free-Energy PerturbationAlexander D Wade, Andrea Rizzi, Yuanqing Wang, et al.Journal 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 HugginsPageof 16