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Journal of Computational Chemistry|February 20, 2013
Protein-specific force field derived from the fragment molecular orbital method can improve protein-ligand binding interactionsLe Chang, Takeshi Ishikawa, Kazuo Kuwata, et al.Journal of Computational Chemistry|February 20, 2013
Systematic and efficient side chain optimization for molecular docking using a cheapest-path procedureMarcel Schumann, Roger S ArmenJournal of Computational Chemistry|December 13, 2012
The MM2QM tool for combining docking, molecular dynamics, molecular mechanics, and quantum mechanicsMarcin Nowosielski, Marcin Hoffmann, Aneta Kuron, et al.Journal of Computational Chemistry|December 15, 2012
Notes on quantitative structure-property relationships (QSPR), part 3: density functions origin shift as a source of quantum QSPR algorithms in molecular spacesRamon Carbó-DorcaJournal of Computational Chemistry|January 3, 2013
On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated moleculesAngelika Baranowska-Łączkowska, Wojciech Bartkowiak, Robert W Góra, et al.Journal of Computational Chemistry|January 3, 2013
A numerically stable restrained electrostatic potential charge fitting methodJuan Zeng, LiLi Duan, John Z H Zhang, et al.Journal of Computational Chemistry|January 3, 2013
Assessment of density functional methods for reaction energetics: iridium-catalyzed water oxidation as case studyAndranik Kazaryan, Evert Jan BaerendsJournal of Computational Chemistry|January 5, 2013
FEW: a workflow tool for free energy calculations of ligand bindingNadine Homeyer, Holger GohlkeJournal of Computational Chemistry|January 10, 2013
Structure-based redesign of proteins for minimal T-cell epitope contentYoonjoo Choi, Karl E Griswold, Chris Bailey-KelloggJournal of Computational Chemistry|March 1, 2013
Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficientsSven Jakobtorweihen, Thomas Ingram, Irina SmirnovaPageof 598