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Journal of Computational Chemistry|June 29, 2011
Ab initio prediction of protein-ligand binding structures by replica-exchange umbrella sampling simulationsHironori Kokubo, Toshimasa Tanaka, Yuko OkamotoJournal of Computational Chemistry|June 29, 2011
Rapid evaluation of the binding energies between peptide amide and DNA baseYang Li, Chang-Sheng WangJournal of Computational Chemistry|July 1, 2011
Discrepancy in the near-solute electric dipole moment calculated from the electric fieldPei-Kun YangJournal of Computational Chemistry|July 1, 2011
DockoMatic: automated peptide analog creation for high throughput virtual screeningReed B Jacob, Casey W Bullock, Tim Andersen, et al.Journal of Computational Chemistry|August 13, 2011
LigDockCSA: protein-ligand docking using conformational space annealingWoong-Hee Shin, Lim Heo, Juyong Lee, et al.Journal of Computational Chemistry|August 13, 2011
Accurate prediction of the enthalpies of formation for xanthophyllsJenn-Huei Lii, Fu-Xing Liao, Ching-Han HuJournal of Computational Chemistry|August 5, 2011
Application of the thin-shell formulation to the numerical modeling of Stern layer in biomolecular electrostaticsAlessandra Manzin, Oriano Bottauscio, Domenico Patrizio AnsaloneJournal of Computational Chemistry|August 5, 2011
First-principles prediction on electronic and magnetic properties of hydrogenated AlN nanosheetsChang-wen Zhang, Fu-bao ZhengJournal of Computational Chemistry|August 9, 2011
Exact and efficient calculation of Lagrange multipliers in biological polymers with constrained bond lengths and bond angles: proteins and nucleic acids as example casesPablo García-Risueño, Pablo Echenique, J L AlonsoJournal of Computational Chemistry|July 7, 2011
Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer methodMichio Katouda, Masato Kobayashi, Hiromi Nakai, et al.Pageof 598