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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|January 8, 2004
Unique tautomeric properties of isoguanineJosé Ramón Blas, F Javier Luque, Modesto OrozcoChemical Society Reviews|December 16, 2003
Theoretical methods for the simulation of nucleic acidsModesto Orozco, Alberto Pérez, Agnes Noy, 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.Physical Chemistry Chemical Physics : PCCP|February 11, 2010
The impact of monovalent ion force field model in nucleic acids simulationsAgnes Noy, Ignacio Soteras, F Javier Luque, et al.Nucleic Acids Research|November 12, 2005
Role of stacking interactions in the binding sequence preferences of DNA bis-intercalators: insight from thermodynamic integration free energy simulationsEsther Marco, Ana Negri, F Javier Luque, et al.Computational and Structural Biotechnology Journal|July 1, 2021
Structural basis of the selective activation of enzyme isoforms: Allosteric response to activators of β1- and β2-containing AMPK complexesElnaz Aledavood, Alessia Forte, Carolina Estarellas, et al.Nucleic Acids Research|February 27, 2008
Towards a molecular dynamics consensus view of B-DNA flexibilityAlberto Pérez, Filip Lankas, F Javier Luque, et al.Pageof 28