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Journal of Computational Chemistry|August 27, 2010
An optimum strategy for solution chemistry using semiempirical molecular orbital method. II. Primary importance of reproducing electrostatic interaction in the QM/MM frameworkYoshiyuki Koyano, Norio Takenaka, Yukinori Nakagawa, et al.Journal of Computational Chemistry|August 27, 2010
Electronic structures and nonlinear optical properties of highly deformed halofullerenes C(3v) C60F18 and D(3d) C60Cl30Shu-Wei Tang, Jing-Dong Feng, Yong-Qing Qiu, et al.Journal of Computational Chemistry|July 28, 2010
A method to calculate the one-electron reduction potentials for nitroaromatic compounds based on gas-phase quantum mechanicsKathy L Phillips, Stanley I Sandler, Pei C ChiuJournal of Computational Chemistry|July 28, 2010
Comment on "Fast determination of the optimal rotational matrix for macromolecular superpositions" [J. Comp. Chem. 31, 1561 (2010)]Gerald R KnellerJournal of Computational Chemistry|September 15, 2010
Structure-based quantitative structure-activity relationship studies of checkpoint kinase 1 inhibitorsJuan Du, Lili Xi, Beilei Lei, et al.Journal of Computational Chemistry|August 24, 2010
Discovery of new β-D-galactosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screeningAhmed Mutanabbi Abdula, Reema Abu Khalaf, Mohammad S Mubarak, et al.Journal of Computational Chemistry|September 1, 2010
Artificial neural network-based drug design for diabetes mellitus using flavonoidsJagdish C Patra, Boon H ChuaJournal of Computational Chemistry|August 25, 2010
Characterizing amyloid-beta protein misfolding from molecular dynamics simulations with explicit waterChewook Lee, Sihyun HamJournal of Computational Chemistry|October 14, 2010
Theoretical study on phosphorescence efficiency and color tuning from orange to blue-green of Ir(III) complexes based on substituted 2-phenylimidazo[1,2-a]pyridine ligandXiao-Na Li, Zhi-Jian Wu, Xi-Yan Li, et al.Journal of Computational Chemistry|October 14, 2010
The first branching point in porphyrin biosynthesis: a systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen-III decarboxylaseEric A C Bushnell, Edvin Erdtman, Jorge Llano, et al.Pageof 598