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Journal of the American Chemical Society|October 22, 2008
Toward a chemical mechanism of proton pumping by the B-type cytochrome c oxidases: application of density functional theory to cytochrome ba3 of Thermus thermophilusJames A Fee, David A Case, Louis NoodlemanThe Journal of Physical Chemistry. A|July 4, 2018
Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg<sup>2</sup>Francesco Villa, Alexander D MacKerell, Benoît Roux, et al.Journal of Molecular Graphics & Modelling|December 13, 2016
Probing the stereospecificity of tyrosyl- and glutaminyl-tRNA synthetase with molecular dynamicsKaren Druart, Maeva Le Guennec, Zoltan Palmai, et al.Biophysical Journal|March 15, 2018
Accurate PDZ/Peptide Binding Specificity with Additive and Polarizable Free Energy SimulationsNicolas Panel, Francesco Villa, Ernesto J Fuentes, et al.Journal of Computational Chemistry|December 12, 2007
The implementation of a fast and accurate QM/MM potential method in AmberRoss C Walker, Michael F Crowley, David A CaseJournal of Medicinal Chemistry|April 16, 2008
Predicting binding modes from free energy calculationsMartin Nervall, Peter Hanspers, Jens Carlsson, et al.Journal of Medicinal Chemistry|November 24, 2015
Fragment-Based Discovery of Subtype-Selective Adenosine Receptor Ligands from Homology ModelsAnirudh Ranganathan, Leigh A Stoddart, Stephen J Hill, et al.Frontiers in Molecular Biosciences|January 26, 2023
Computational protein design repurposed to explore enzyme vitality and help predict antibiotic resistanceEleni Michael, Rémy Saint-Jalme, David Mignon, et al.Journal of Chemical Theory and Computation|November 21, 2015
An Overview of Electrostatic Free Energy Computations for Solutions and ProteinsYen-Lin Lin, Alexey Aleksandrov, Thomas Simonson, et al.Journal of the American Chemical Society|April 25, 2002
Binding modes for the first coupled electron and proton addition to FeMoco of nitrogenaseTimothy Lovell, Jian Li, David A Case, et al.Pageof 39