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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 Medicinal Chemistry|March 20, 2009
Binding site detection and druggability index from first principlesJesus Seco, F Javier Luque, Xavier BarrilMethods in Molecular Biology (Clifton, N.J.)|July 25, 2018
Dynamic Undocking: A Novel Method for Structure-Based Drug DiscoveryMaciej Majewski, Sergio Ruiz-Carmona, Xavier BarrilCurrent Opinion in Pharmacology|July 25, 2018
Predicting how drug molecules bind to their protein targetsMoira M Rachman, Xavier Barril, Roderick E HubbardDrug Discovery Today. Technologies|December 17, 2021
Fragment-to-lead tailored in silico designMoira Rachman, Serena Piticchio, Maciej Majewski, et al.Journal 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 Information and Modeling|May 20, 2025
The Quasi-Bound State as a Predictor of Relative Binding Free EnergyÁlvaro Serrano-Morrás, Yvonne Westermaier, Maciej Majewski, et al.Current 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 20