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The Journal of Chemical Physics|May 22, 2017
On the accuracy of one- and two-particle solvation entropiesBenedict W J Irwin, David J HugginsJournal of Chemical Theory and Computation|May 2, 2018
Estimating Atomic Contributions to Hydration and Binding Using Free Energy PerturbationBenedict W J Irwin, David J HugginsThe Journal of Physical Chemistry. B|April 27, 2019
Large-Scale Study of Hydration Environments through Hydration SitesBenedict W J Irwin, Sinisa Vukovic, Michael C Payne, 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 HugginsJournal of Computational Chemistry|December 7, 2013
Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimationDavid J HugginsPageof 7