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Journal of Computational Chemistry|May 21, 2011
Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistryZheng Fu, Xue Li, Kenneth M MerzBiochemistry|July 10, 2007
Insights into Cu(I) exchange in HAH1 using quantum mechanical and molecular simulationsBryan T Op't Holt, Kenneth M MerzJournal of Chemical Information and Modeling|February 7, 2019
Random Forest Refinement of the KECSA2 Knowledge-Based Scoring Function for Protein Decoy DetectionJun Pei, Zheng Zheng, Kenneth M MerzJournal of Chemical Theory and Computation|February 16, 2018
Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical-Molecular Mechanical Simulations of Proton Transfer in DNASusanta Das, Kwangho Nam, Dan Thomas MajorThe Journal of Physical Chemistry. A|September 27, 2013
Critical study of the charge transfer parameter for the calculation of interaction energy using the local hard-soft acid-base principleSusanta Das, Sapana V Shedge, Sourav PalJournal of Computational Chemistry|June 15, 2006
Quantum mechanical and molecular dynamics simulations of ureases and Zn beta-lactamasesGuillermina Estiu, Dimas Suárez, Kenneth M MerzBiochemistry|January 31, 2007
Understanding the substrate selectivity and the product regioselectivity of Orf2-catalyzed aromatic prenylationsGuanglei Cui, Xue Li, Kenneth M MerzJournal of Chemical Theory and Computation|November 22, 2015
Quantum Mechanical Study of Vicinal J Spin-Spin Coupling Constants for the Protein BackboneBing Wang, Xiao He, Kenneth M MerzThe Journal of Chemical Physics|August 14, 2008
A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunctionAlessandro Genoni, Kenneth M Merz, Maurizio SironiJournal of the American Chemical Society|November 2, 2018
Simulating the Chelate EffectArkajyoti Sengupta, Anthony Seitz, Kenneth M MerzPageof 25