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Journal of Chemical Theory and Computation|November 19, 2015
Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug DesignDaniel Alvarez-Garcia, Xavier BarrilJournal of Computer-Aided Molecular Design|October 7, 2016
Docking-undocking combination applied to the D3R Grand Challenge 2015Sergio Ruiz-Carmona, Xavier BarrilJournal 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 BarrilChemistry (Weinheim an Der Bergstrasse, Germany)|January 18, 2003
The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbonsJordi Poater, Xavier Fradera, Miquel Duran, et al.Journal of Medicinal Chemistry|March 20, 2009
Binding site detection and druggability index from first principlesJesus Seco, F Javier Luque, Xavier BarrilChemistry (Weinheim an Der Bergstrasse, Germany)|February 22, 2003
An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenesJordi Poater, Xavier Fradera, Miquel Duran, et al.Methods 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 HubbardPageof 13