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Journal of Computational Chemistry|January 24, 2017
Mutantelec: An In Silico mutation simulation platform for comparative electrostatic potential profiling of proteinsBraulio Valdebenito-Maturana, Jose Antonio Reyes-Suarez, Jaime Henriquez, et al.Journal of Computational Chemistry|January 24, 2017
Mechanistic insights on DBU catalyzed β-amination of nbs to chalcone driving by water: Multiple roles of waterHaiyan Yuan, Jingping ZhangJournal of Computational Chemistry|February 13, 2017
Metallic monoboronyl compounds: Prediction of their structure and comparison with the cyanide analoguesÁlvaro Vega-Vega, Carmen Barrientos, Antonio LargoJournal of Computational Chemistry|October 4, 2016
QTAIM and stress tensor interpretation of the (H2 O)5 potential energy surfaceTianlv Xu, James Farrell, Yuning Xu, et al.Journal of Computational Chemistry|January 18, 2017
Reaching multi-nanosecond timescales in combined QM/MM molecular dynamics simulations through parallel horsetail samplingMarilia T C Martins-Costa, Manuel F Ruiz-LópezJournal of Computational Chemistry|September 10, 2003
Low- and high-spin iron (II) complexes studied by effective crystal field method combined with molecular mechanicsM B Darkhovskii, I V Pletnev, A L TchougréeffJournal of Computational Chemistry|September 10, 2003
Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transferBülent Balta, Viktorya AviyenteJournal of Computational Chemistry|September 10, 2003
Hydrolysis of cyclic phosphates by ribonuclease A: a computational study using a simplified ab initio quantum modelBrian D Wladkowski, Paul Ostazeski, Sarah Chenoweth, et al.Journal of Computational Chemistry|October 8, 2003
Tork: Conformational analysis method for molecules and complexesChia-En Chang, Michael K GilsonJournal of Computational Chemistry|October 8, 2003
Constructing irregular surfaces to enclose macromolecular complexes for mesoscale modeling using the discrete surface charge optimization (DISCO) algorithmQing Zhang, Daniel A Beard, Tamar SchlickPageof 598