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Journal of Computational Chemistry|December 16, 2011
In silico screening for agonists and blockers of the β(2) adrenergic receptor: implications of inactive and activated state structuresStefano Costanzi, Santiago VilarJournal of Computational Chemistry|February 10, 2012
Quantum molecular mechanics-a noniterative procedure for the fast ab Initio calculation of closed shell systemsGustavo L C Moura, Alfredo M SimasJournal of Computational Chemistry|February 10, 2012
Density functional theory calculation of cyclic carboxylic phosphorus mixed anhydrides as possible intermediates in biochemical reactions: implications for the Pro-Tide approachAntonio Ricci, Andrea BrancaleJournal of Computational Chemistry|April 25, 2012
Empirical van der Waals corrections to solid-state density functional theory: Iodine and phosphorous containing molecular crystalsJohn Kendrick, Frank J J Leusen, Marcus A NeumannJournal of Computational Chemistry|September 15, 2011
A finite field method for calculating molecular polarizability tensors for arbitrary multipole rankDennis M Elking, Lalith Perera, Robert Duke, et al.Journal of Computational Chemistry|September 8, 2011
Solvation properties of N-acetyl-β-glucosamine: molecular dynamics study incorporating electrostatic polarizationYang Zhong, Brad A Bauer, Sandeep PatelJournal of Computational Chemistry|September 8, 2011
Modeling the interactions between polyoxometalates and their environmentBlandine Courcot, Adam J BridgemanJournal of Computational Chemistry|September 16, 2011
Charge-transfer processes in the assembly of Si(n)O(m) neutral clustersMaria Jadraque, Margarita MartinJournal of Computational Chemistry|June 29, 2011
Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: an ab initio fragment molecular orbital studyTomonaga Ozawa, Kosuke Okazaki, Kazuo KitauraJournal of Computational Chemistry|August 5, 2011
Elucidation of the methyl transfer mechanism catalyzed by chalcone O-methyltransferase: a density functional studyFeng-Chao Cui, Xiao-Liang Pan, Wei Liu, et al.Pageof 594