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 · 654 citations · Full text

Pharmacy, Chemical Biology, Medicinal Chemistry +17

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 · 122 citations

Pharmacy, Biophysics, Computational Chemistry +15

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 · 108 citations · Full text

Natural Sciences, Biophysics, Chemistry +17

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

Daniel Álvarez-García, Xavier Barril · Journal of Chemical Theory and Computation · 2014 · 53 citations

Life Sciences, Biochemistry, Biophysics +17

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

Life Sciences, Microbiology, Molecular Biology +16