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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.Biochimica Et Biophysica Acta|May 4, 2016
Inherent conformational flexibility of F1-ATPase α-subunitOtto Hahn-Herrera, Guillermo Salcedo, Xavier Barril, et al.Bioinformatics (Oxford, England)|October 5, 2011
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectoriesPeter Schmidtke, Axel Bidon-Chanal, F Javier Luque, et al.The Journal of Physical Chemistry. A|June 4, 2021
Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation ConstantsEnric Petrus, Carles BoDalton Transactions (Cambridge, England : 2003)|June 22, 2012
On the electronic structure of giant polyoxometalates: Mo132vs. W72Mo60Carles Bo, Pere MiróDalton Transactions (Cambridge, England : 2003)|May 22, 2008
QM/MM methods in inorganic chemistryCarles Bo, Feliu MaserasInorganic Chemistry|March 10, 2012
Uranyl-peroxide nanocapsules: electronic structure and cation complexation in [(UO2)20(μ-O2)30]20-Pere Miro, Carles BoPageof 20