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Journal of Computational Chemistry|January 26, 2020
Monte Carlo simulation and thermodynamic integration applied to protein charge transferJan Kaiser, Mike Castellano, David Gnandt, et al.Journal of Computational Chemistry|January 25, 2020
Three-site and five-site fixed-charge water models compatible with AMOEBA force fieldCong Pan, Chengwen Liu, Junhui Peng, et al.Journal of Computational Chemistry|May 17, 2014
Transformation between α-helix and β-sheet structures of one and two polyglutamine peptides in explicit water molecules by replica-exchange molecular dynamics simulationsHsin-Lin Chiang, Chun-Jung Chen, Hisashi Okumura, et al.Journal of Computational Chemistry|March 5, 2015
Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg(2+) ion models commonly used in biomolecular simulationsMaria T Panteva, George M Giambaşu, Darrin M YorkJournal of Computational Chemistry|April 1, 2015
New ways to boost molecular dynamics simulationsElmar Krieger, Gert VriendJournal of Computational Chemistry|April 8, 2015
Using bonding to guide transition state optimizationAdam B Birkholz, H Bernhard SchlegelJournal of Computational Chemistry|March 25, 2015
Protein alignment: Exact versus approximate. An illustrationMilan Randić, Tomaž PisanskiJournal of Computational Chemistry|March 31, 2015
From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg-Coxeter fullerenes up to C980Lukas N Wirz, Ralf Tonner, Andreas Hermann, et al.Journal of Computational Chemistry|April 21, 2023
Cr2 Gen - (n = 15-20) clusters with two Cr atoms exhibited antiferromagnetic couplingKai WangJournal of Computational Chemistry|April 19, 2023
Origin of the kinetic HDAC2-selectivity of an HDAC inhibitorHirokazu Mishima, Yukihiro Itoh, Takashi Kurohara, et al.Pageof 598