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Journal of Computational Chemistry|October 13, 2016
Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atomsSergei F VyboishchikovJournal of Computational Chemistry|November 1, 2016
Full rate constant matrix contraction method for obtaining branching ratio of unimolecular decompositionYosuke Sumiya, Tetsuya Taketsugu, Satoshi MaedaJournal of Computational Chemistry|April 4, 2017
Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobinChristian J Suess, Jonathan D Hirst, Nicholas A BesleyJournal of Computational Chemistry|April 4, 2017
Flexible fitting to cryo-EM density map using ensemble molecular dynamics simulationsOsamu Miyashita, Chigusa Kobayashi, Takaharu Mori, et al.Journal of Computational Chemistry|January 16, 2008
Fast procedure for reconstruction of full-atom protein models from reduced representationsPiotr Rotkiewicz, Jeffrey SkolnickJournal of Computational Chemistry|January 16, 2008
How stable is a collagen triple helix? An ab initio study on various collagen and beta-sheet forming sequencesVillo K Pálfi, András PerczelJournal of Computational Chemistry|December 30, 2016
pyMolDyn: Identification, structure, and properties of cavities/vacancies in condensed matter and moleculesIngo Heimbach, Florian Rhiem, Fabian Beule, et al.Journal of Computational Chemistry|March 21, 2017
"Solvent hydrogen-bond occlusion": A new model of polar desolvation for biomolecular energeticsAndrea Bazzoli, John KaranicolasJournal of Computational Chemistry|March 26, 2017
GPU accelerated implementation of NCI calculations using promolecular densityGaëtan Rubez, Jean-Matthieu Etancelin, Xavier Vigouroux, et al.Journal of Computational Chemistry|April 11, 2017
Is coronene better described by Clar's aromatic π-sextet model or by the AdNDP representation?Anand Kumar, Miquel Duran, Miquel SolàPageof 598