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ACS Medicinal Chemistry Letters|December 7, 2013
Computer-aided Drug Design: Using Numbers to your AdvantageJohn C Faver, M Nihan Ucisik, Wei Yang, et al.Journal of Computational Chemistry|September 14, 2004
PM3-compatible zinc parameters optimized for metalloenzyme active sitesEdward N Brothers, Dimas Suarez, David W Deerfield, et al.The Journal of Physical Chemistry. B|March 29, 2007
Molecular dynamics study of ethanolamine as a pure liquid and in aqueous solutionEirik F da Silva, Tatyana Kuznetsova, Bjørn Kvamme, et al.The Journal of Physical Chemistry. A|August 30, 2008
MNDO parameters for the prediction of 19F NMR chemical shifts in biologically relevant compoundsDuane E Williams, Martin B Peters, Bing Wang, et al.The Journal of Physical Chemistry. A|May 7, 2014
Adenine formation without HCNKenneth M Merz, Eduardo C Aguiar, Joao Bosco P da SilvaJournal of Chemical Information and Modeling|November 24, 2025
How KRAS Mutations Impair Intrinsic GTP Hydrolysis: Experimental and Computational InvestigationsLin Frank Song, Dana Rabara, Semiha K Bali, et al.The Journal of Physical Chemistry Letters|October 11, 2012
An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital MethodNaoya Asada, Dmitri G Fedorov, Kazuo Kitaura, et al.The Journal of Chemical Physics|July 23, 2004
Fast semiempirical calculations for nuclear magnetic resonance chemical shifts: a divide-and-conquer approachBing Wang, Edward N Brothers, Arjan van der Vaart, et al.Journal of the American Chemical Society|June 8, 2012
Wide-open flaps are key to urease activityBenjamin P Roberts, Bill R Miller, Adrian E Roitberg, et al.Journal of Chemical Theory and Computation|June 9, 2020
Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel ProgramMadushanka Manathunga, Yipu Miao, Dawei Mu, et al.Pageof 50