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Journal 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 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.Current Drug Discovery Technologies|December 24, 2021
Extracting Atomic Contributions to Binding Free Energy Using Molecular Dynamics Simulations with Mixed Solvents (MDmix)Daniel Alvarez-Garcia, Peter Schmidtke, Elena Cubero, et al.Pageof 8