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Journal of Computational Chemistry|February 10, 2012
(σ3,λ5)-Phosphoranes versus (σ3,λ3)-thiaphosphiranes: quantum chemical investigation of products of phosphaalkene sulfurizationK V Turcheniuk, A B RozhenkoJournal of Computational Chemistry|January 27, 2012
Potential of mean force of water-proton bath and molecular dynamic simulation of proteins at constant pHYury N VorobjevJournal of Computational Chemistry|January 7, 2012
Two-step evaluation of binding energy and potential energy surface of van der Waals complexesMilind M Deshmukh, Shigeyoshi SakakiJournal of Computational Chemistry|January 7, 2012
A discriminative Ramachandran potential of mean force aimed at minimizing secondary structure biasSampath Koppole, Michael SchaeferJournal of Computational Chemistry|February 3, 2012
Exploring biological electron transfer pathway dynamics with the Pathways plugin for VMDIlya A Balabin, Xiangqian Hu, David N BeratanJournal of Computational Chemistry|February 3, 2012
Influence of the solvent representation on vibrational entropy calculations: generalized born versus distance-dependent dielectric modelHannes Kopitz, Daniel A Cashman, Stefania Pfeiffer-Marek, et al.Journal of Computational Chemistry|January 14, 2012
Recent performance improvements to the DFT and TDDFT in GAMESSMichael E Lasinski, Nichols A Romero, Shawn T Brown, et al.Journal of Computational Chemistry|July 1, 2011
Reaction rate of propene pyrolysisPeipei Han, Kehe Su, Yan Liu, et al.Journal of Computational Chemistry|July 1, 2011
Molecular dynamics simulation reveals structural and thermodynamic features of kinase activation by cancer mutations within the epidermal growth factor receptorShunzhou Wan, Peter V CoveneyJournal of Computational Chemistry|July 7, 2011
Computational protocols for prediction of solute NMR relative chemical shifts. a case study of L-tryptophan in aqueous solutionJanus J Eriksen, Jógvan Magnus H Olsen, Kęstutis Aidas, et al.Pageof 593