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Journal of Computational Chemistry|April 30, 2003
A flexible nudged elastic band program for optimization of minimum energy pathways using ab initio electronic structure methodsDominic R Alfonso, Kenneth D JordanJournal of Computational Chemistry|July 18, 2003
Direct hydroxide attack is a plausible mechanism for amidase antibody 43C9Lillian T Chong, Pradipta Bandyopadhyay, Thomas S Scanlan, et al.Journal of Computational Chemistry|July 18, 2003
Multireference perturbation theory with optimized partitioning. II. Applications to molecular systemsHenryk A Witek, Haruyuki Nakano, Kimihiko HiraoJournal of Computational Chemistry|July 18, 2003
Theoretical studies on structures and reactivities of organocuprate(I) and organocopper(III) speciesMasahiro Yamanaka, Akiko Inagaki, Eiichi NakamuraJournal of Computational Chemistry|July 18, 2003
Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI studyAbhijit K Das, Jun-Ya Hasegawa, Tomoo Miyahara, et al.Journal of Computational Chemistry|July 18, 2003
Alcohols, ethers, carbohydrates, and related compounds. I. The MM4 force field for simple compoundsNorman L Allinger, Kuo-Hsiang Chen, Jenn-Huei Lii, et al.Journal of Computational Chemistry|August 20, 2003
Deriving effective mesoscale potentials from atomistic simulationsDirk Reith, Mathias Pütz, Florian Müller-PlatheJournal of Computational Chemistry|October 24, 2002
Pattern recognition and massively distributed computingE Keith Davies, Meir Glick, Karl N Harrison, et al.Journal of Computational Chemistry|October 24, 2002
pKa, MM, and QM studies of mechanisms of beta-lactamases and penicillin-binding proteins: acylation stepIrina Massova, Peter A KollmanJournal of Computational Chemistry|October 24, 2002
Helix motion in protein C12A-p8(MTCP1): comparison of molecular dynamics simulations and multifield NMR relaxation dataPhilippe Barthe, Christian Roumestand, Hélène Déméné, et al.Pageof 593