| rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acids S Ruiz-Carmona, D Alvarez-Garcia, N Foloppe, AB Garmendia-Doval, ... PLoS computational biology 10 (4), e1003571, 2014 | 511 | 2014 |
| Molecular simulations with solvent competition quantify water displaceability and provide accurate interaction maps of protein binding sites D Alvarez-Garcia, X Barril Journal of medicinal chemistry 57 (20), 8530-8539, 2014 | 115 | 2014 |
| Molecular dynamics in mixed solvents reveals protein–ligand interactions, improves docking, and allows accurate binding free energy predictions JP Arcon, LA Defelipe, CP Modenutti, ED López, D Alvarez-Garcia, ... Journal of chemical information and modeling 57 (4), 846-863, 2017 | 89 | 2017 |
| Relationship between protein flexibility and binding: Lessons for structure-based drug design D Alvarez-Garcia, X Barril Journal of chemical theory and computation 10 (6), 2608-2614, 2014 | 54 | 2014 |
| In Silico/In Vivo Insights into the Functional and Evolutionary Pathway of Pseudomonas aeruginosa Oleate-Diol Synthase. Discovery of a New Bacterial Di-Heme … M Estupinan, D Alvarez-Garcia, X Barril, P Diaz, A Manresa PLoS One 10 (7), e0131462, 2015 | 15 | 2015 |
| Druggability prediction D Alvarez‐Garcia, J Seco, P Schmidtke, X Barril Protein‐Ligand Interactions, 265-282, 2012 | 3 | 2012 |
| Method of binding site and binding energy determination by mixed explicit solvent simulations XB Alonso, DA Garcia, P Schmidtke | 2 | 2013 |
| Development of an Automatic Pipeline for Participation in the CELPP Challenge M Miñarro-Lleonar, S Ruiz-Carmona, D Alvarez-Garcia, P Schmidtke, ... International Journal of Molecular Sciences 23 (9), 4756, 2022 | 1 | 2022 |
| Extracting Atomic Contributions to Binding Free Energy Using Molecular Dynamics Simulations with Mixed Solvents (MDmix) D Alvarez-Garcia, P Schmidtke, E Cubero, X Barril Current Drug Discovery Technologies 19 (2), 2022 | 1 | 2022 |
| Correction to Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions JP Arcon, LA Defelipe, CP Modenutti, ED López, D Alvarez Garcia, ... Journal of Chemical Information and Modeling 58 (6), 1312-1312, 2018 | 1 | 2018 |
| Expanding the Target Space: Druggability Assessments P Schmidtke, D Alvarez-garcia, J Seco | 1 | 2012 |
| 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 … M Estupiñan Romero, D Álvarez García, X Barril Alonso, P Díaz Lucea, ... PLoS One, 2015, vol. 10, num. 7, p. e0131462, 2015 | | 2015 |
| Protein solvation preferences: applications to drug discovery DÁ García Universitat de Barcelona, 2014 | | 2014 |
