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Journal of Computational Chemistry|October 24, 2002
Molecular dynamics simulations of the dinuclear zinc-beta-lactamase from Bacteroides fragilis complexed with imipenemDimas Suárez, Natalia Díaz, Kenneth M MerzJournal of Computational Chemistry|December 24, 2002
An ab initio force field for the cofactors of bacterial photosynthesisMatteo Ceccarelli, Piero Procacci, Massimo MarchiJournal of Computational Chemistry|December 24, 2002
Structural and dynamical analysis of the hydration of the Alzheimer's beta-amyloid peptideFrancesca Massi, John E StraubJournal of Computational Chemistry|December 24, 2002
Inter- and intramolecular potential for the N-formylglycinamide-water system. A comparison between theoretical modeling and empirical force fieldsJose Manuel Hermida-Ramón, Steve Brdarski, Gunnar Karlström, et al.Journal of Computational Chemistry|December 24, 2002
Hydride transfer catalyzed by xylose isomerase: mechanism and quantum effectsMireia Garcia-Viloca, Cristóbal Alhambra, Donald G Truhlar, et al.Journal of Computational Chemistry|December 17, 2002
The intramolecular mechanism for the second proton transfer in triosephosphate isomerase (TIM): a QM/FE approachGiuliano Alagona, Caterina Ghio, Peter A KollmanJournal of Computational Chemistry|December 17, 2002
Inherent speedup limitations in multiple time step/particle mesh Ewald algorithmsDanny Barash, Linjing Yang, Xiaoliang Qian, et al.Journal of Computational Chemistry|January 1, 1984
Calculating the electrostatic potential of molecular models with separate evaluations by conventional, vector, and array processorsJ T Egan, R D MacElroyJournal of Computational Chemistry|January 1, 1993
Multipole correction of atomic monopole models of molecular charge distribution. I. PeptidesW A Sokalski, D A Keller, R L Ornstein, et al.Journal of Computational Chemistry|July 13, 2002
Applicability of MNDO techniques AM1 and PM3 to ring-structured polymersL Y A Dávila, M J CaldasPageof 593