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Journal of Computer-Aided Molecular Design|December 14, 2011
Molecular simulation methods in drug discovery: a prospective outlookXavier Barril, F Javier LuqueJournal of Medicinal Chemistry|March 20, 2009
Binding site detection and druggability index from first principlesJesus Seco, F Javier Luque, Xavier BarrilJournal of Computational Chemistry|August 20, 2008
Toward accurate relative energy predictions of the bioactive conformation of drugsKeith T Butler, F Javier Luque, Xavier BarrilCurrent Topics in Medicinal Chemistry|October 14, 2010
Protein flexibility and ligand recognition: challenges for molecular modelingFrancesca Spyrakis, Axel BidonChanal, Xavier Barril, et al.Journal of Computational Chemistry|August 21, 2007
Extension of the MST continuum solvation model to the RM1 semiempirical HamiltonianFlavio Forti, Xavier Barril, F Javier Luque, et al.Journal of the American Chemical Society|October 11, 2011
Shielded hydrogen bonds as structural determinants of binding kinetics: application in drug designPeter Schmidtke, F Javier Luque, James B Murray, et al.Bioinformatics (Oxford, England)|October 5, 2011
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectoriesPeter Schmidtke, Axel Bidon-Chanal, F Javier Luque, et al.Journal of Chemical Theory and Computation|November 24, 2015
A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small MoleculesFlavio Forti, Claudio N Cavasotto, Modesto Orozco, et al.The Journal of Physical Chemistry. B|October 17, 2014
Assessing the suitability of the multilevel strategy for the conformational analysis of small ligandsJordi Juárez-Jiménez, Xavier Barril, Modesto Orozco, et al.Nature Chemistry|February 22, 2017
Dynamic undocking and the quasi-bound state as tools for drug discoverySergio Ruiz-Carmona, Peter Schmidtke, F Javier Luque, et al.Pageof 28