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Journal of Chemical Theory and Computation|February 12, 2020
Microsecond Molecular Dynamics Simulations of Proteins Using a Quasi-Equilibrium Solvation Shell ModelVictor Ovchinnikov, Simone Conti, Edmond Y Lau, et al.Antibodies (Basel, Switzerland)|August 23, 2022
On the Rapid Calculation of Binding Affinities for Antigen and Antibody Design and Affinity Maturation SimulationsSimone Conti, Edmond Y Lau, Victor OvchinnikovJournal of Computational Chemistry|August 5, 2022
ppdx: Automated modeling of protein-protein interaction descriptors for use with machine learningSimone Conti, Victor Ovchinnikov, Martin KarplusThe Journal of Chemical Physics|October 2, 2020
A restrained locally enhanced sampling method (RLES) for finding free energy minima in complex systemsVictor Ovchinnikov, Simone Conti, Martin KarplusChemical Research in Toxicology|September 19, 2006
Insights into the o-acetylation reaction of hydroxylated heterocyclic amines by human arylamine N-acetyltransferases: a computational studyEdmond Y Lau, James S Felton, Felice C LightstoneInorganic Chemistry|November 7, 2006
Environmental effects on the structure of metal ion-DOTA complexes: an ab initio study of radiopharmaceutical metalsEdmond Y Lau, Felice C Lightstone, Michael E ColvinJournal of Molecular Biology|June 5, 2012
A role for loop F in modulating GABA binding affinity in the GABA(A) receptorTimothy S Carpenter, Edmond Y Lau, Felice C LightstoneChemical Research in Toxicology|September 14, 2013
Identification of a possible secondary picrotoxin-binding site on the GABA(A) receptorTimothy S Carpenter, Edmond Y Lau, Felice C LightstoneThe Journal of Chemical Physics|May 10, 2014
Investigations of α-helix↔β-sheet transition pathways in a miniprotein using the finite-temperature string methodVictor Ovchinnikov, Martin KarplusThe Journal of Physical Chemistry. B|March 14, 2012
Analysis and elimination of a bias in targeted molecular dynamics simulations of conformational transitions: application to calmodulinVictor Ovchinnikov, Martin KarplusPageof 31