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Biophysical Chemistry|September 12, 2006
Interaction energy decomposition in protein-protein association: a quantum mechanical study of barnase-barstar complexAbdessamad Ababou, Arjan van der Vaart, Valentin Gogonea, et al.Journal of Chemical Information and Modeling|January 17, 2015
Reduction of urease activity by interaction with the flap covering the active siteLee Macomber, Mona S Minkara, Robert P Hausinger, et al.Journal of Chemical Theory and Computation|March 23, 2023
Consequences of Overfitting the van der Waals Radii of IonsMadelyn Smith, Zhen Li, Luke Landry, et al.Journal of Chemical Information and Modeling|October 15, 2020
Converging Interests: Chemoinformatics, History, and BibliometricsWenxi Zhao, Dmitriy Korobskiy, Shreya Chandrasekharan, et al.Journal of Chemical Theory and Computation|August 6, 2013
Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit SolventPengfei Li, Benjamin P Roberts, Dhruva K Chakravorty, et al.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.Journal of Chemical Information and Modeling|January 31, 2023
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing UnitsMadushanka Manathunga, Hasan Metin Aktulga, Andreas W Götz, 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.Pageof 25