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Journal of Chemical Theory and Computation|December 8, 2015
Accurate Atomic and Molecular Calculations without Gradient Corrections: Scaled SVWNV Density FunctionalKevin E Riley, Edward N Brothers, Kenneth B Ayers, et al.Journal of Chemical Theory and Computation|May 20, 2014
Molecular Dynamics Study of Helicobacter pylori UreaseMona S Minkara, Melek N Ucisik, Michael N Weaver, et al.Journal of Chemical Information and Modeling|March 6, 2026
QUICK and Robust ESP and RESP Charges for Computational Biochemistry: Open-Source GPU ImplementationVikrant Tripathy, Etienne Palos, Kenneth M Merz, et al.Journal of Chemical Information and Modeling|April 29, 2021
Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICKVinícius Wilian D Cruzeiro, Madushanka Manathunga, Kenneth M Merz, et al.The Journal of Chemical Physics|September 8, 2011
Pairwise additivity of energy components in protein-ligand binding: the HIV II protease-Indinavir caseMelek N Ucisik, Danial S Dashti, John C Faver, et al.Protein Science : a Publication of the Protein Society|November 30, 2006
Critical assessment of quantum mechanics based energy restraints in protein crystal structure refinementNing Yu, Xue Li, Guanglei Cui, et al.The Journal of Biological Chemistry|June 9, 2026
An N-terminal amphipathic helix governs activity and conformational dynamics of Nramp metal transportersMajid Jafari, Hongyan Zhao, Yao Zhang, et al.Journal of Chemical Information and Modeling|April 24, 2025
Aliphatic Polyester Recognition and Reactivity at the Active Cleft of a Fungal CutinasePietro Vidossich, Madushanka Manathunga, Andreas W Götz, et al.Journal of Chemical Theory and Computation|August 29, 2020
Receptor-Ligand Binding Free Energies from a Consecutive Histograms Monte Carlo Sampling MethodHao Liu, Jianpeng Deng, Zhou Luo, et al.Organic Letters|October 8, 2010
Novel acyclic diaminocarbene ligands with increased steric demand and their application in gold catalysisHwimin Seo, Benjamin P Roberts, Khalil A Abboud, et al.Pageof 50