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Journal of Computational Chemistry|April 28, 2006
T-cell epitopes of the La/SSB autoantigen: prediction based on the homology modeling of HLA-DQ2/DQ7 with the insulin-B peptide/HLA-DQ8 complexAggeliki Kosmopoulou, Metaxia Vlassi, Athanassios Stavrakoudis, et al.Journal of Computational Chemistry|June 21, 2006
Can the semiempirical PM3 scheme describe iron-containing bioinorganic molecules?Jonathan P McNamara, Mahesh Sundararajan, Ian H Hillier, et al.Journal of Computational Chemistry|March 22, 2006
Energy density analysis of cluster size dependence of surface-molecule interactions (II): formate adsorption onto a Cu(111) surfaceHiromi Nakai, Yasuaki KikuchiJournal of Computational Chemistry|August 12, 2006
Green's function study of the one-electron and shake-up ionization spectra of unsaturated hydrocarbon cage compoundsS Knippenberg, J-P François, M S DeleuzeJournal of Computational Chemistry|September 19, 2006
Importance of individual side chains for the stability of a protein fold: computational alanine scanning of the insulin monomerVincent Zoete, Markus MeuwlyJournal of Computational Chemistry|October 5, 2006
Comparison of implicit solvent models for the simulation of protein-surface interactionsYu Sun, Robert A LatourJournal of Computational Chemistry|July 19, 2006
A general efficient implementation of the BSSE-free SCF and MP2 methods based on the chemical Hamiltonian approachP Salvador, D Asturiol, I MayerJournal of Computational Chemistry|August 11, 2006
Flooding in GROMACS: accelerated barrier crossings in molecular dynamicsOliver F Lange, Lars V Schäfer, Helmut GrubmüllerJournal of Computational Chemistry|August 11, 2006
Variation of atomic charges on proton transfer in strong hydrogen bonds: the case of anionic and neutral imidazole-acetate complexesLuis F Pacios, Pedro C Gómez, Oscar GálvezJournal of Computational Chemistry|August 11, 2006
Accurate evaluation of the absorption maxima of retinal proteins based on a hybrid QM/MM methodAzuma Matsuura, Hiroyuki Sato, Hirohiko Houjou, et al.Pageof 598