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Journal of Computational Chemistry|March 9, 2007
Theoretical study of the role of solvent H2O in neopentyl and pinacol rearrangementsShinichi Yamabe, Noriko Tsuchida, Shoko YamazakiJournal of Computational Chemistry|September 20, 2006
An iterative knowledge-based scoring function to predict protein-ligand interactions: I. Derivation of interaction potentialsSheng-You Huang, Xiaoqin ZouJournal of Computational Chemistry|November 18, 2006
Comprehensive analysis of chemical bonding in boron clustersDmitry Yu Zubarev, Alexander I BoldyrevJournal of Computational Chemistry|December 23, 2006
Direct evaluation via forced oscillation method of the electronic state density of sizable clustersR Conte, G P Arrighini, C GuidottiJournal of Computational Chemistry|December 23, 2006
A theoretical study of fullerene-ferrocene hybridsHong Seok KangJournal of Computational Chemistry|December 23, 2006
A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 methodZi-Zhang Wei, Bu-Tong Li, Hong-Xing Zhang, et al.Journal of Computational Chemistry|December 30, 2006
Efficient combination of Wang-Landau and transition matrix Monte Carlo methods for protein simulationsRuben G Ghulghazaryan, Shura Hayryan, Chin-Kun HuJournal of Computational Chemistry|December 30, 2006
Modifying the OPLS-AA force field to improve hydration free energies for several amino acid side chains using new atomic charges and an off-plane charge model for aromatic residuesZhitao Xu, Harry H Luo, D Peter TielemanJournal of Computational Chemistry|June 27, 2007
QM/MM study of catalytic methyl transfer by the N5-glutamine SAM-dependent methyltransferase and its inhibition by the nitrogen analogue of coenzymeRuibo Wu, Zexing CaoJournal of Computational Chemistry|August 21, 2007
Extension of the MST continuum solvation model to the RM1 semiempirical HamiltonianFlavio Forti, Xavier Barril, F Javier Luque, et al.Pageof 598