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Journal of Computational Chemistry|July 14, 2020
Chalcogen-mercury bond formation and disruption in model Rabenstein's reactions: A computational analysisAndrea Madabeni, Marco Dalla Tiezza, Folorunsho Bright Omage, et al.Journal of Computational Chemistry|August 12, 2020
Atomistic simulation reveals structural mechanisms underlying D614G spike glycoprotein-enhanced fitness in SARS-COV-2I Olaposi Omotuyi, Oyekanmi Nash, O Basiru Ajiboye, et al.Journal of Computational Chemistry|January 23, 2014
Multipolar electrostatics for proteins: atom-atom electrostatic energies in crambinYongna Yuan, Matthew J L Mills, Paul L A PopelierJournal of Computational Chemistry|May 24, 2014
Pairwise decomposition of an MMGBSA energy function for computational protein designThomas Gaillard, Thomas SimonsonJournal of Computational Chemistry|May 24, 2014
1H and 13C NMR scaling factors for the calculation of chemical shifts in commonly used solvents using density functional theoryGregory K PierensJournal of Computational Chemistry|June 13, 2014
Bay-type H···H "bonding" in cis-2-butene and related species: QTAIM versus NBO descriptionFrank Weinhold, Paul von Ragué Schleyer, William Chadwick McKeeJournal of Computational Chemistry|January 25, 2014
Iron-sulfur bond covalency from electronic structure calculations for classical iron-sulfur clustersTravis V Harris, Robert K SzilagyiJournal of Computational Chemistry|June 26, 2014
Drug release by pH-responsive molecular tweezers: atomistic details from molecular modelingAhmed A K Mohammed, Steven K Burger, Paul W AyersJournal of Computational Chemistry|January 10, 2014
Multireference space without first solving the configuration interaction problemVitaly N Glushkov, Xavier AssfeldJournal of Computational Chemistry|January 10, 2014
Comparative analysis of nucleotide translocation through protein nanopores using steered molecular dynamics and an adaptive biasing forceHugh S C Martin, Shantenu Jha, Peter V CoveneyPageof 598