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Journal of Computational Chemistry|November 5, 2004
Evaluation of library ranking efficacy in virtual screeningMaria Kontoyianni, Glenn S Sokol, Laura M McClellanJournal of Computational Chemistry|April 5, 2005
Molecular dynamics simulation of clustered DNA damage sites containing 8-oxoguanine and abasic siteHirofumi Fujimoto, Miroslav Pinak, Toshiyuki Nemoto, et al.Journal of Computational Chemistry|April 13, 2005
The relationship between adsorption energies of methyl on metals and the metallic electronic properties: a first-principles DFT studyGui-Chang Wang, Jun Li, Xiu-Fang Xu, et al.Journal of Computational Chemistry|April 7, 2005
New AMBER force field parameters of heme iron for cytochrome P450s determined by quantum chemical calculations of simplified modelsAkifumi Oda, Noriyuki Yamaotsu, Shuichi HironoJournal of Computational Chemistry|April 19, 2005
3D-Epitope-Explorer (3DEX): localization of conformational epitopes within three-dimensional structures of proteinsAndreas Schreiber, Michael Humbert, Alexander Benz, et al.Journal of Computational Chemistry|March 24, 2005
New parallel software (P_Anhar) for anharmonic vibrational calculations: application to (CH(3)Li)(2)Neil Gohaud, Didier Begue, Clovis Darrigan, et al.Journal of Computational Chemistry|March 24, 2005
Exploring the potential energy surface of retinal, a comparison of the performance of different methodsFredrik Blomgren, Sven LarssonJournal of Computational Chemistry|February 24, 2005
The behavior of transition metal nitrido bonds towards protonation rationalized by means of localized bonding schemes and their weightsVinzenz BachlerJournal of Computational Chemistry|February 24, 2005
Double proton transfer and one-electron oxidation behavior in double H-bonded glycinamide-glycine complex in the gas phasePing Li, Yuxiang BuJournal of Computational Chemistry|March 4, 2005
Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. I. Presentation of the basic concept and application to a pure diffusion systemManfred RudolphPageof 598