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Journal of Computational Chemistry|June 22, 2010
Less is more when simulating unsulfated glycosaminoglycan 3D-structure: comparison of GLYCAM06/TIP3P, PM3-CARB1/TIP3P, and SCC-DFTB-D/TIP3P predictions with experimentBenedict M Sattelle, Andrew AlmondJournal of Computational Chemistry|August 25, 2010
Rapid sampling of all-atom peptides using a library-based polymer-growth approachArtem B Mamonov, Xin Zhang, Daniel M ZuckermanJournal of Computational Chemistry|September 3, 2010
Systematic benchmarking of large molecular dynamics simulations employing GROMACS on massive multiprocessing facilitiesChristian C Gruber, Jürgen PleissJournal of Computational Chemistry|September 3, 2010
Communications on quantum similarity, part 3: a geometric-quantum similarity molecular superposition algorithmRamon Carbó-Dorca, Emili Besalú, Luz Dary MercadoJournal of Computational Chemistry|September 1, 2010
Intramolecular interactions of L-phenylalanine: Valence ionization spectra and orbital momentum distributions of its fragment moleculesAravindhan Ganesan, Feng Wang, Chantal FalzonJournal of Computational Chemistry|September 1, 2010
A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: application to peptidesDavid Curcó, David Zanuy, Ruth Nussinov, et al.Journal of Computational Chemistry|August 27, 2010
SKATE: a docking program that decouples systematic sampling from scoringJianwen A Feng, Garland R MarshallJournal of Computational Chemistry|August 27, 2010
Modeling environmental effects on charge density distributions in polar organometallics: validation of embedded cluster models for the methyl lithium crystalKathrin Götz, Florian Meier, Carlo Gatti, et al.Journal of Computational Chemistry|August 27, 2010
Accurate prediction of enthalpies of formation for a large set of organic compoundsCun-Xi Liu, Hai-Xia Wang, Ze-Rong Li, et al.Journal of Computational Chemistry|August 27, 2010
DNA-backbone radio resistivity induced by spin blockade effectRamin M Abolfath, Thomas BrabecPageof 598