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Journal of Computational Chemistry|December 25, 2009
Prediction of interactiveness between small molecules and enzymes by combining gene ontology and compound similarityLei Chen, Ziliang Qian, Kaiyan Fen, et al.Journal of Computational Chemistry|January 12, 2010
Assessment of linear finite-difference Poisson-Boltzmann solversJun Wang, Ray LuoJournal of Computational Chemistry|December 18, 2009
Selective oxidation of styrene on an oxygen-adsorbed Cu(111): a comparison with Au(111)Xian-Yong Pang, Bin Xing, Li-Qin Xue, et al.Journal of Computational Chemistry|December 18, 2009
Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. II. Results, comparison with statistical potentials, and implementation in the UNRES force fieldUrszula Kozłowska, Gia G Maisuradze, Adam Liwo, et al.Journal of Computational Chemistry|December 19, 2009
Describing electron correlation effects in the framework of the elongation method--elongation-MP2: formalism, implementation and efficiencyMarcin Makowski, Jacek Korchowiec, Feng Long Gu, et al.Journal of Computational Chemistry|December 19, 2009
Electron localizability indicators ELI-D and ELIA for highly correlated wavefunctions of homonuclear dimers. I. Li2, Be2, B2, and C2Viktor Bezugly, Pawel Wielgus, Miroslav Kohout, et al.Journal of Computational Chemistry|October 20, 2005
Accurate prediction of basicity in aqueous solution with COSMO-RSFrank Eckert, Andreas KlamtJournal of Computational Chemistry|October 26, 2005
Toward a rational design of beta-peptide structuresTamás Beke, Csaba Somlai, András PerczelJournal of Computational Chemistry|October 14, 2005
Scalable molecular dynamics with NAMDJames C Phillips, Rosemary Braun, Wei Wang, et al.Journal of Computational Chemistry|May 2, 2002
Improved RGF method to find saddle pointsMichael Hirsch, Wolfgang QuappPageof 598