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Journal of Computer-Aided Molecular Design|October 10, 2008
An improved scoring function for suboptimal polar ligand complexesGiovanni Cincilla, David Vidal, Miquel PonsJournal of Computer-Aided Molecular Design|January 17, 2009
Identifying conformational changes of the beta(2) adrenoceptor that enable accurate prediction of ligand/receptor interactions and screening for GPCR modulatorsKimberly A Reynolds, Vsevolod Katritch, Ruben AbagyanJournal of Computer-Aided Molecular Design|August 2, 2005
Protonation-induced stereoisomerism in nicotine: conformational studies using classical (AMBER) and ab initio (Car-Parrinello) molecular dynamicsPhilip S Hammond, Yudong Wu, Rebecca Harris, et al.Journal of Computer-Aided Molecular Design|August 2, 2005
A very large diversity space of synthetically accessible compounds for use with drug design programsSergey Nikitin, Natalia Zaitseva, Olga Demina, et al.Journal of Computer-Aided Molecular Design|August 2, 2005
Multiple ligand-binding modes in bacterial R67 dihydrofolate reductaseHernán Alonso, Malcolm B Gillies, Peter L Cummins, et al.Journal of Computer-Aided Molecular Design|September 16, 2005
Computational studies and drug design for HIV-1 reverse transcriptase inhibitors of 3',4'-di-O-(S)-camphanoyl-(+)-cis-khellactone (DCK) analogsHai-Feng Chen, Bo-Tao Fan, Chen-Yang Zhao, et al.Journal of Computer-Aided Molecular Design|September 16, 2005
Association of cytochrome P450 enzymes is a determining factor in their catalytic activityEszter Hazai, Zsolt Bikádi, Miklós Simonyi, et al.Journal of Computer-Aided Molecular Design|November 9, 2007
Computer-aided drug design: the next 20 yearsJohn H Van DrieJournal of Computer-Aided Molecular Design|November 9, 2007
An atomistic model of passive membrane permeability: application to a series of FDA approved drugsChakrapani Kalyanaraman, Matthew P JacobsonJournal of Computer-Aided Molecular Design|August 1, 1991
Molecular modelling studies and the chromatographic behaviour of oxiracetam and some closely related moleculesP Camilleri, J A Murphy, M R Saunders, et al.Pageof 263