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Journal of Computer-Aided Molecular Design|October 11, 2017
Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulationsYushu Ge, Marc van der Kamp, Maturos Malaisree, et al.Journal of Computer-Aided Molecular Design|March 9, 2018
Insight into microtubule destabilization mechanism of 3,4,5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysisShubhandra Tripathi, Gaurava Srivastava, Aastha Singh, et al.Journal of Computer-Aided Molecular Design|March 3, 2007
Lead-like, drug-like or "Pub-like": how different are they?Tudor I Oprea, Tharun Kumar Allu, Dan C Fara, et al.Journal of Computer-Aided Molecular Design|March 3, 2007
Improved estimation of ligand-macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methodsAkash Khandelwal, Stefan BalazJournal of Computer-Aided Molecular Design|March 7, 2007
Enhancement of chemical rules for predicting compound reactivity towards protein thiol groupsJames T Metz, Jeffrey R Huth, Philip J HajdukJournal of Computer-Aided Molecular Design|November 25, 2006
Molecular dynamics simulation of the human adenosine A3 receptor: agonist induced conformational changes of Trp243Christian Hallmen, Michael WieseJournal of Computer-Aided Molecular Design|November 15, 2006
Comparative and pharmacophore model for deacetylase SIRT1Tero Huhtiniemi, Carsten Wittekindt, Tuomo Laitinen, et al.Journal of Computer-Aided Molecular Design|November 15, 2006
Milestones in electron crystallographyLudovic Renault, Hui-Ting Chou, Po-Lin Chiu, et al.Journal of Computer-Aided Molecular Design|December 23, 2006
Bond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicalsYovani Marrero-Ponce, Francisco Torrens, Ysaias J Alvarado, et al.Journal of Computer-Aided Molecular Design|July 28, 2007
Ligand design by a combinatorial approach based on modeling and experiment: application to HLA-DR4Erik Evensen, Diane Joseph-McCarthy, Gregory A Weiss, et al.Pageof 265