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Journal of Computational Chemistry|January 9, 2009
Application of MOLMAP approach for QSAR modeling of various biological activities using substituent electronic descriptorsBahram Hemmateenejad, Ahmad R Mehdipour, Ramin Miri, et al.Journal of Computational Chemistry|July 2, 2009
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculationHui Li, Dmitri G Fedorov, Takeshi Nagata, et al.Journal of Computational Chemistry|July 2, 2009
Pharmacophore mapping and electronic feature analysis for a series of nitroaromatic compounds with antitubercular activityNilesh R Tawari, Mariam S DeganiJournal of Computational Chemistry|July 2, 2009
Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSAGiulio Rastelli, Alberto Del Rio, Gianluca Degliesposti, et al.Journal of Computational Chemistry|June 24, 2009
A theoretical study of topomerization of imine systems: inversion, rotation or mixed mechanisms?Jesús Gálvez, Antonio GuiradoJournal of Computational Chemistry|June 26, 2009
How hot? Systematic convergence of the replica exchange method using multiple reservoirsJory Z Ruscio, Nicolas L Fawzi, Teresa Head-GordonJournal of Computational Chemistry|June 26, 2009
Computational determination of fundamental pathway and activation barriers for acetohydroxyacid synthase-catalyzed condensation reactions of alpha-keto acidsYing Xiong, Junjun Liu, Guang-Fu Yang, et al.Journal of Computational Chemistry|April 28, 2009
Conformational analysis of hydroxymatairesinol in aqueous solution with molecular dynamicsThomas Sandberg, Matti HotokkaJournal of Computational Chemistry|April 28, 2009
Force-field parameters of the Psi and Phi around glycosidic bonds to oxygen and sulfur atomsMinoru Saito, Isao OkazakiJournal of Computational Chemistry|June 25, 2009
DFT/TD-DFT investigation on Ir(III) complexes with N-heterocyclic carbene ligands: geometries, electronic structures, absorption, and phosphorescence propertiesTao Liu, Bao-Hui Xia, Qing-Chuan Zheng, et al.Pageof 598