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Journal of Medicinal Chemistry|October 3, 2014
Molecular simulations with solvent competition quantify water displaceability and provide accurate interaction maps of protein binding sitesDaniel Alvarez-Garcia, Xavier BarrilMethods (San Diego, Calif.)|September 7, 2014
Virtual screening: an in silico tool for interlacing the chemical universe with the proteomeYvonne Westermaier, Xavier Barril, Leonardo ScapozzaJournal of Computer-Aided Molecular Design|January 19, 2021
Testing automatic methods to predict free binding energy of host-guest complexes in SAMPL7 challengeDylan Serillon, Carles Bo, Xavier BarrilJournal of Medicinal Chemistry|March 20, 2009
Binding site detection and druggability index from first principlesJesus Seco, F Javier Luque, Xavier BarrilCurrent Opinion in Pharmacology|July 25, 2018
Predicting how drug molecules bind to their protein targetsMoira M Rachman, Xavier Barril, Roderick E HubbardMaterials (Basel, Switzerland)|December 11, 2022
Modelling and Analysis of the Positioning Accuracy in the Loading Systems of Mobile CranesWojciech Kacalak, Zbigniew Budniak, Maciej MajewskiJournal of Computational Chemistry|August 20, 2008
Toward accurate relative energy predictions of the bioactive conformation of drugsKeith T Butler, F Javier Luque, Xavier BarrilJournal of Chemical Theory and Computation|October 24, 2023
Top-Down Machine Learning of Coarse-Grained Protein Force FieldsCarles Navarro, Maciej Majewski, Gianni De FabritiisCurrent 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.Pageof 10