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Journal of Computational Chemistry|December 17, 2008
Computational chemistry study of 3D-structure-function relationships for enzymes based on Markov models for protein electrostatic, HINT, and van der Waals potentialsRiccardo Concu, Gianni Podda, Eugenio Uriarte, et al.Journal of Computational Chemistry|October 1, 2008
Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibrationCun-Xi Liu, Ze-Rong Li, Chong-Wen Zhou, et al.Journal of Computational Chemistry|September 13, 2005
A density functional study of propylene glycol conversion to propanal and propanone of various acid-catalyzed reaction models: a water-addition effectChompoonut Rungnim, Vithaya RuangpornvisutiJournal of Computational Chemistry|September 20, 2005
Systematic sparse matrix error control for linear scaling electronic structure calculationsEmanuel H Rubensson, Paweł SałekJournal of Computational Chemistry|August 6, 2005
Identification and thermodynamic treatment of several types of large-amplitude motionsGernot Katzer, Alexander F SaxJournal of Computational Chemistry|November 8, 2007
Molecular modeling of polymer-clay nanocomposite precursors: Lysine in montmorillonite interlayersAlicia M Davis, Gary Joanis, Lorena TribeJournal of Computational Chemistry|November 14, 2007
Strategies for an efficient implementation of the Gauss-Bessel quadrature for the evaluation of multicenter integral over STFsStefan Duret, Ahmed Bouferguene, Hassan SafouhiJournal of Computational Chemistry|November 14, 2007
Unified QSAR and network-based computational chemistry approach to antimicrobials, part 1: multispecies activity models for antifungalsHumberto González-Díaz, Francisco J Prado-PradoJournal of Computational Chemistry|November 14, 2007
Linear-scaling Cholesky decompositionSabine Schweizer, Jörg Kussmann, Bernd Doser, et al.Journal of Computational Chemistry|October 11, 2007
Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studiesMatteo Masetti, Andrea Cavalli, Maurizio RecanatiniPageof 593