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Journal of Computational Chemistry|February 26, 2013
Grid-based molecular footprint comparison method for docking and de novo design: application to HIVgp41Trent E Balius, William J Allen, Sudipto Mukherjee, et al.Journal of Computational Chemistry|February 26, 2013
Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX typeMaria Ana Castro, Adrian E Roitberg, Fabio D CukiernikJournal of Computational Chemistry|February 26, 2013
Pseudosymmetry analysis of molecular orbitalsDavid Casanova, Pere Alemany, Andrés Falceto, et al.Journal of Computational Chemistry|May 9, 2012
Structural informatics, modeling, and design with an open-source Molecular Software Library (MSL)Daniel W Kulp, Sabareesh Subramaniam, Jason E Donald, et al.Journal of Computational Chemistry|February 7, 2013
Molecular dynamics study of DNA binding by INT-DBD under a polarized force fieldXue X Yao, Chang G Ji, Dai Q Xie, et al.Journal of Computational Chemistry|April 5, 2013
Pipek-Mezey localization of occupied and virtual orbitalsIda-Marie Høyvik, Branislav Jansik, Poul JørgensenJournal of Computational Chemistry|April 24, 2013
IMSPeptider: A computational peptide collision cross-section area calculator based on a novel molecular dynamics simulation protocolRanieri V de Carvalho, Daniel Lopez-Ferrer, Katia S Guimarães, et al.Journal of Computational Chemistry|May 31, 2013
Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidineShaun M Kandathil, Timothy L Fletcher, Yongna Yuan, et al.Journal of Computational Chemistry|May 14, 2013
Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2Yongqing Li, Jiuchuang Yuan, Maodu Chen, et al.Journal of Computational Chemistry|May 15, 2013
Cytochrome P450 compound I in the plane wave pseudopotential framework: GGA electronic and geometric structure of thiolate-ligated iron(IV)-oxo porphyrinJustin E Elenewski, John C HackettPageof 593