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Journal 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 HugginsJournal of Computational Chemistry|December 7, 2013
Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimationDavid J HugginsDrug Discovery Today|March 10, 2018
Quantitative metrics for drug-target ligandabilitySinisa Vukovic, David J HugginsJournal of Chemical Information and Modeling|September 28, 2013
Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water moleculesKamran Haider, David J HugginsProtein Engineering, Design & Selection : PEDS|July 21, 2011
Systematic placement of structural water molecules for improved scoring of protein-ligand interactionsDavid J Huggins, Bruce TidorJournal 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 Molecular Graphics & Modelling|January 27, 2005
The function of the amino terminal domain in NMDA receptor modulationDavid J Huggins, Guy H GrantThe Journal of Physical Chemistry. B|June 15, 2013
Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutesDavid J Huggins, Mike C PaynePageof 16