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Journal of Computational Chemistry|May 18, 2013
Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: development and application on kinase inhibitorsLi Rao, Igor Ying Zhang, Wenping Guo, et al.Journal of Computational Chemistry|July 18, 2013
GPU-accelerated molecular mechanics computationsAthanasios Anthopoulos, Ian Grimstead, Andrea BrancaleJournal of Computational Chemistry|June 27, 2013
Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexesSérgio F Sousa, Gaspar R P Pinto, António J M Ribeiro, et al.Journal of Computational Chemistry|January 8, 2013
Assessing the quality of absolute hydration free energies among CHARMM-compatible ligand parameterization schemesJennifer L Knight, Joseph D Yesselman, Charles L BrooksJournal of Computational Chemistry|January 10, 2013
Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theoryM Rohrmüller, S Herres-Pawlis, M Witte, et al.Journal of Computational Chemistry|January 10, 2013
Some case studies on application of "r(m)2" metrics for judging quality of quantitative structure-activity relationship predictions: emphasis on scaling of response dataKunal Roy, Pratim Chakraborty, Indrani Mitra, et al.Journal of Computational Chemistry|December 13, 2012
New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysisIgnacio Viciano, Slawomir Berski, Sergio Martí, et al.Journal of Computational Chemistry|January 22, 2013
Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculationsKarina Kornobis, Neeraj Kumar, Piotr Lodowski, et al.Journal of Computational Chemistry|January 22, 2013
Comparison of thermodynamic integration and Bennett acceptance ratio for calculating relative protein-ligand binding free energiesAnita de Ruiter, Stefan Boresch, Chris OostenbrinkJournal of Computational Chemistry|January 25, 2013
Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machinesXiaohua Zhang, Sergio E Wong, Felice C LightstonePageof 593