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Journal of Computational Chemistry|June 15, 2005
SCUD: fast structure clustering of decoys using reference state to remove overall rotationHongzhi Li, Yaoqi ZhouJournal of Computational Chemistry|May 30, 2006
Generalized simulated annealing applied to protein folding studiesFlavia P Agostini, Diogo De O Soares-Pinto, Marcelo A Moret, et al.Journal of Computational Chemistry|July 8, 2010
Parallel implementation of Γ-point pseudopotential plane-wave DFT with exact exchangeEric J Bylaska, Kiril Tsemekhman, Scott B Baden, et al.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 MarshallPageof 595