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Journal of Computational Chemistry|February 2, 2011
Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONOSlawomir Berski, Zdzislaw Latajka, Agnieszka J GordonJournal of Computational Chemistry|January 20, 2011
Protein structure predictions by parallel simulated annealing molecular dynamics using genetic crossoverYoshitake Sakae, Tomoyuki Hiroyasu, Mitsunori Miki, et al.Journal of Computational Chemistry|January 26, 2011
Polarizable protein packingAlbert H Ng, Christopher D SnowJournal of Computational Chemistry|February 23, 2011
A free-energy perturbation method based on Monte Carlo simulations using quantum mechanical calculations (QM/MC/FEP method): application to highly solvent-dependent reactionsKenji Hori, Toru Yamaguchi, Keita Uezu, et al.Journal of Computational Chemistry|February 23, 2011
Automatic analysis of computed catalytic cyclesAndreas Uhe, Sebastian Kozuch, Sason ShaikJournal of Computational Chemistry|March 27, 2010
Alpha sphere filter method: Application of pseudomolecular descriptors in virtual screening of 2D chemical structuresHajime Muta, Noriaki HirayamaJournal of Computational Chemistry|March 27, 2010
ForceFit: a code to fit classical force fields to quantum mechanical potential energy surfacesBenjamin Waldher, Jadwiga Kuta, Samuel Chen, et al.Journal of Computational Chemistry|March 27, 2010
Theoretical study of the microhydration of mononuclear and dinuclear uranium(VI) species derived from solvolysis of uranyl nitrate in waterMilan Oncák, Detlef Schröder, Petr SlavícekJournal of Computational Chemistry|June 22, 2010
Assessment of density functionals with long-range and/or empirical dispersion corrections for conformational energy calculations of peptidesYoung Kee Kang, Byung Jin ByunJournal of Computational Chemistry|June 22, 2010
What is the minimum number of water molecules required to dissolve a potassium chloride molecule?Anik Sen, Bishwajit GangulyPageof 598