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Journal of Computer-Aided Molecular Design|October 13, 2006
A novel workflow for the inverse QSPR problem using multiobjective optimizationNathan Brown, Ben McKay, Johann GasteigerJournal of Computer-Aided Molecular Design|October 4, 2006
Mechanism of enhanced conversion of 1,2,3-trichloropropane by mutant haloalkane dehalogenase revealed by molecular modelingPavel Banás, Michal Otyepka, Petr Jerábek, et al.Journal of Computer-Aided Molecular Design|October 9, 2008
Computational study on the molecular inclusion of andrographolide by cyclodextrinHongwei Zhou, Wai-Ping Lai, Zhiqiang Zhang, et al.Journal of Computer-Aided Molecular Design|October 9, 2008
Side-chain conformational space analysis (SCSA): a multi conformation-based QSAR approach for modeling and prediction of protein-peptide binding affinitiesPeng Zhou, Xiang Chen, Zhicai ShangJournal of Computer-Aided Molecular Design|January 21, 2009
Scoring confidence index: statistical evaluation of ligand binding mode predictionsMaria I Zavodszky, Andrew W Stumpff-Kane, David J Lee, et al.Journal of Computer-Aided Molecular Design|September 9, 2008
Homo-timeric structural model of human microsomal prostaglandin E synthase-1 and characterization of its substrate/inhibitor binding interactionsLi Xing, Ravi G Kurumbail, Ronald B Frazier, et al.Journal of Computer-Aided Molecular Design|October 26, 2007
Pharmacophore modeling and parallel screening for PPAR ligandsPatrick Markt, Daniela Schuster, Johannes Kirchmair, et al.Journal of Computer-Aided Molecular Design|October 26, 2007
Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approachesVsevolod Katritch, Chelsea M Byrd, Vladimir Tseitin, et al.Journal of Computer-Aided Molecular Design|July 11, 2008
CAL3JHH: a Java program to calculate the vicinal coupling constants (3J H,H) of organic moleculesAlonso Aguirre-Valderrama, José A DobadoJournal of Computer-Aided Molecular Design|August 8, 2008
Molecular dynamics simulation study of PTP1B with allosteric inhibitor and its application in receptor based pharmacophore modelingKavitha Bharatham, Nagakumar Bharatham, Yong Jung Kwon, et al.Pageof 265