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Journal of Computational Chemistry|July 21, 2021
Identification of novel inhibitors of SARS-CoV-2 main protease (Mpro ) from Withania sp. by molecular docking and molecular dynamics simulationSurjeet Verma, Chirag N Patel, Muktesh ChandraJournal of Computational Chemistry|July 6, 2021
Influence of the solvent on the Lewis acidity of antimony pentahalides and group 13 Lewis acids toward acetonitrile and pyridineAnna V Pomogaeva, Alexey Y TimoshkinJournal of Computational Chemistry|December 14, 2020
PyVisA: Visualization and Analysis of path sampling trajectoriesOla Aarøen, Henrik Kiaer, Enrico RiccardiJournal of Computational Chemistry|December 30, 2020
Massively parallel quantum chemical density matrix renormalization group methodJiri Brabec, Jan Brandejs, Karol Kowalski, et al.Journal of Computational Chemistry|May 14, 2013
A simple but effective modeling strategy for structural properties of non-heme Fe(II) sites in proteins: test of force field models and application to proteins in the AlkB familyXueqin Pang, Keli Han, Qiang CuiJournal of Computational Chemistry|May 15, 2013
Corrected small basis set Hartree-Fock method for large systemsRebecca Sure, Stefan GrimmeJournal of Computational Chemistry|May 17, 2013
XPS of oxygen atoms on Ag(111) and Ag(110) surfaces: accurate study with SAC/SAC-CI combined with dipped adcluster modelAtsushi Ishikawa, Hiroshi NakatsujiJournal of Computational Chemistry|April 6, 2013
Program fullerene: a software package for constructing and analyzing structures of regular fullerenesPeter Schwerdtfeger, Lukas Wirz, James AveryJournal of Computational Chemistry|May 23, 2013
DOT2: Macromolecular docking with improved biophysical modelsVictoria A Roberts, Elaine E Thompson, Michael E Pique, et al.Journal of Computational Chemistry|May 23, 2013
Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distancesWiktor Beker, Karol M Langner, Edyta Dyguda-Kazimierowicz, et al.Pageof 598