Daniel Álvarez-García

rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids

Sergio Ruiz‐Carmona, Daniel Álvarez-García, Nicolas Foloppe et al. · PLoS Computational Biology · 2014 · 630 citations · Full text

Drug Target, Hit Identification, Protein Assembly +20

Molecular Simulations with Solvent Competition Quantify Water Displaceability and Provide Accurate Interaction Maps of Protein Binding Sites

Daniel Álvarez-García, Xavier Barril · Journal of Medicinal Chemistry · 2014 · 120 citations

Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions

Juan Pablo Arcon, Lucas A. Defelipe, Carlos P. Modenutti et al. · Journal of Chemical Information and Modeling · 2017 · 104 citations

Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design

Daniel Álvarez-García, Xavier Barril · Journal of Chemical Theory and Computation · 2014 · 51 citations

Protein Assembly, Molecular Biology, Molecular Dynamics +18

In Silico/In Vivo Insights into the Functional and Evolutionary Pathway of Pseudomonas aeruginosa Oleate-Diol Synthase. Discovery of a New Bacterial Di-Heme Cytochrome C Peroxidase Subfamily

Mónica Estupiñán, Daniel Álvarez-García, Xavier Barril et al. · PLoS ONE · 2015 · 15 citations · Full text

Structural Bioinformatics, Biomolecular Structure Prediction, Bacteriology +17