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Journal of Computational Chemistry|August 8, 2015
Coupled folding and binding with 2D Window-Exchange Umbrella SamplingAlex Dickson, Logan S Ahlstrom, Charles L BrooksJournal of Computational Chemistry|August 8, 2015
Enhanced stability of the model mini-protein in amino acid ionic liquids and their aqueous solutionsGuillaume Chevrot, Eudes Eterno Fileti, Vitaly V ChabanJournal of Computational Chemistry|September 25, 2015
Computational design of organometallic oligomers featuring 1,3-metal-carbon bonding and planar tetracoordinate carbon atomsXue-Feng Zhao, Cai-Xia Yuan, Xiang Wang, et al.Journal of Computational Chemistry|September 25, 2015
Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital methodTakao Otsuka, Noriaki Okimoto, Makoto TaijiJournal of Computational Chemistry|October 10, 2015
Thiol versus hydroxamate as zinc binding group in HDAC inhibition: An ab initio QM/MM molecular dynamics studyWenjing Gong, Ruibo Wu, Yingkai ZhangJournal of Computational Chemistry|October 11, 2015
Glucose transformation to 5-hydroxymethylfurfural in acidic ionic liquid: A quantum mechanical studyArifin, Maneeporn Puripat, Daisuke Yokogawa, et al.Journal of Computational Chemistry|October 14, 2015
Multiparticle moves in acceptance rate optimized Monte CarloTobias Neumann, Denis Danilov, Wolfgang WenzelJournal of Computational Chemistry|October 14, 2015
A CASSCF/CASPT2 insight into excited-state intramolecular proton transfer of four imidazole derivativesYuanyuan Li, Li Wang, Xugeng Guo, et al.Journal of Computational Chemistry|October 28, 2015
Protein:Ligand binding free energies: A stringent test for computational protein designKaren Druart, Zoltan Palmai, Eyaz Omarjee, et al.Journal of Computational Chemistry|October 31, 2015
Surface chemistry of oxygen on aluminum--Performance of the density functionals: PBE, PBE0, M06, and M06-LCláudio M Lousada, Pavel A KorzhavyiPageof 593