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Drug 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 BarrilSLAS Discovery : Advancing Life Sciences R & D|June 10, 2018
Repurposing a Histamine Detection Platform for High-Throughput Screening of Histidine DecarboxylaseYu-Chi Juang, Xavier Fradera, Yongxin Han, et al.Journal 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.Nature Communications|September 10, 2024
Comprehensive detection and characterization of human druggable pockets through binding site descriptorsArnau Comajuncosa-Creus, Guillem Jorba, Xavier Barril, et al.Pharmaceutical Patent Analyst|November 19, 2013
Pharmacological chaperones for enzyme enhancement therapy in genetic diseasesJuan Aymami, Xavier Barril, Laura Rodríguez-Pascau, 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.Pageof 13