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Journal of Computational Chemistry|February 5, 2009
Accelerating molecular dynamic simulation on graphics processing unitsMark S Friedrichs, Peter Eastman, Vishal Vaidyanathan, et al.Journal of Computational Chemistry|August 20, 2008
Conformational selection of protein kinase A revealed by flexible-ligand flexible-protein dockingZunnan Huang, Chung F WongJournal of Computational Chemistry|August 20, 2008
Identification of amyloidogenic peptide sequences using a coarse-grained physicochemical modelOliver J Clarke, Martin J ParkerJournal of Computational Chemistry|August 30, 2008
Parallel Fock matrix construction program for molecular orbital calculation--specific computer with a hierarchical networkHiroaki Umeda, Yuichi Inadomi, Hiroaki Honda, et al.Journal of Computational Chemistry|August 30, 2008
PhAST: pharmacophore alignment search toolVolker Hähnke, Bettina Hofmann, Tomislav Grgat, et al.Journal of Computational Chemistry|December 7, 2013
Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimationDavid J HugginsJournal of Computational Chemistry|December 10, 2013
Calibration of forcefields for molecular simulation: sequential design of computer experiments for building cost-efficient kriging metamodelsFabien Cailliez, Arnaud Bourasseau, Pascal PernotJournal of Computational Chemistry|October 10, 2013
Molecular modeling for Cu(II)-aminopolycarboxylate complexes: structures, conformational energies, and ligand binding affinitiesMarina Ćendić, Zoran D Matović, Robert J DeethJournal of Computational Chemistry|October 10, 2013
HomoSAR: bridging comparative protein modeling with quantitative structural activity relationship to design new peptidesMahesh R Borkar, Raghuvir R S Pissurlenkar, Evans C CoutinhoJournal of Computational Chemistry|October 15, 2013
QuanPol: a full spectrum and seamless QM/MM programNandun M Thellamurege, Dejun Si, Fengchao Cui, et al.Pageof 593