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Journal of Computational Chemistry|September 20, 2005
A new set of molecular mechanics parameters for hydroxyproline and its use in molecular dynamics simulations of collagen-like peptidesSanghyun Park, Randall J Radmer, Teri E Klein, et al.Journal of Computational Chemistry|February 15, 2007
Combined DFT, QCISD(T), and G2 mechanism investigation for the reactions of carbon monophosphide CP with unsaturated hydrocarbons allene CH2CCH2 and methylacetylene CH3CCHYan-Li Zhao, Wei Kan, Hua Zhong, et al.Journal of Computational Chemistry|February 15, 2007
Gaussian induced dipole polarization modelDennis Elking, Tom Darden, Robert J WoodsJournal of Computational Chemistry|February 15, 2007
Self-organizing superimposition algorithm for conformational samplingFangqiang Zhu, Dimitris K AgrafiotisJournal of Computational Chemistry|February 15, 2007
Prediction of GFP spectral properties using artificial neural networkChanin Nantasenamat, Chartchalerm Isarankura-Na-Ayudhya, Natta Tansila, et al.Journal of Computational Chemistry|February 8, 2007
Modeling hydrogen evolution from the Fe4S4 and Fe8S9X (X = N, C) clusters. Can a Fe--S high-spin cluster serve as a surrogate for the FeMo cofactor?Michael L McKeeJournal of Computational Chemistry|February 8, 2007
Maintaining solvent accessible surface area under rotamer substitution for protein designAndrew Leaver-Fay, Glenn L Butterfoss, Jack Snoeyink, et al.Journal of Computational Chemistry|February 3, 2007
Development of parallel density functional program using distributed matrix to calculate all-electron canonical wavefunction of large moleculesToru Inaba, Fumitoshi SatoJournal of Computational Chemistry|February 3, 2007
Effect of different treatments of long-range interactions and sampling conditions in molecular dynamic simulations of rhodopsin embedded in a dipalmitoyl phosphatidylcholine bilayerArnau Cordomí, Olle Edholm, Juan J PerezJournal of Computational Chemistry|February 3, 2007
Electron correlation: the many-body problem at the heart of chemistryDavid P Tew, Wim Klopper, Trygve HelgakerPageof 598