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Journal of Computer-Aided Molecular Design|December 27, 2011
Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity predictionTraian Sulea, Hervé Hogues, Enrico O PurisimaJournal of Computer-Aided Molecular Design|December 22, 2011
Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force fieldOliver Beckstein, Bogdan I IorgaJournal of Computer-Aided Molecular Design|April 6, 2012
A collaborative environment for developing and validating predictive tools for protein biophysical characteristicsMichael A Johnston, Damien Farrell, Jens Erik NielsenJournal of Computer-Aided Molecular Design|April 26, 2011
Molecular dynamics and docking simulations as a proof of high flexibility in E. coli FabH and its relevance for accurate inhibitor modelingYunierkis Pérez-Castillo, Matheus Froeyen, Miguel Angel Cabrera-Pérez, et al.Journal of Computer-Aided Molecular Design|June 25, 2011
A QM/MM study of the binding of RAPTA ligands to cathepsin BAntonella Ciancetta, Samuel Genheden, Ulf RydeJournal of Computer-Aided Molecular Design|August 10, 2011
VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interfaceÁlvaro Cortés Cabrera, Rubén Gil-Redondo, Almudena Perona, et al.Journal of Computer-Aided Molecular Design|June 22, 2011
Obituary: Corwin H. HanschCynthia Rachel SelassieJournal of Computer-Aided Molecular Design|July 12, 2011
In silico identification of new ligands for GPR17: a promising therapeutic target for neurodegenerative diseasesIvano Eberini, Simona Daniele, Chiara Parravicini, et al.Journal of Computer-Aided Molecular Design|April 14, 2011
Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitorsJulio Caballero, Miguel Quiliano, Jans H Alzate-Morales, et al.Journal of Computer-Aided Molecular Design|May 27, 2011
Assessing the lipophilicity of fragments and early hitsPaul N Mortenson, Christopher W MurrayPageof 264