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Journal of Computer-Aided Molecular Design|February 5, 2014
Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein-ligand binding challengeAlexander L Perryman, Daniel N Santiago, Stefano Forli, et al.Journal of Computer-Aided Molecular Design|January 31, 2014
Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpiesKatarzyna B Koziara, Martin Stroet, Alpeshkumar K Malde, et al.Journal of Computer-Aided Molecular Design|February 8, 2014
Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challengeEmilio Gallicchio, Nanjie Deng, Peng He, et al.Journal of Computer-Aided Molecular Design|February 22, 2014
Computational prediction of kink properties of helices in membrane proteinsT-L Mai, C-M ChenJournal of Computer-Aided Molecular Design|August 30, 2019
Improving ligand 3D shape similarity-based pose prediction with a continuum solvent modelAshutosh Kumar, Kam Y J ZhangJournal of Computer-Aided Molecular Design|March 10, 1998
IsoStar: a library of information about nonbonded interactionsI J Bruno, J C Cole, J P Lommerse, et al.Journal of Computer-Aided Molecular Design|March 10, 1998
Inclusion of conserved buried water molecules in the model structure of rat submaxillary kallikreinE F Henriques, M J Ramos, C A ReynoldsJournal of Computer-Aided Molecular Design|April 30, 2015
An integrated suite of modeling tools that empower scientists in structure- and property-based drug designJianwen A Feng, Ignacio Aliagas, Philippe Bergeron, et al.Journal of Computer-Aided Molecular Design|July 1, 1997
Electron affinities of p-benzoquinone, p-benzoquinone imine and p-benzoquinone diimine, and spin densities of their p-benzosemiquinones computed by several quantum chemical modelsY H Mariam, L ChantranupongJournal of Computer-Aided Molecular Design|July 1, 1997
Conformational analysis of six- and twelve-membered ring compounds by molecular dynamicsI T Christensen, F S JørgensenPageof 263