Daniel Álvarez-García

Computer Science · Physical Sciences

6h-index941citations9works0.02yr avg
OpenAlex↗ORCID↗Google Scholar↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Computational Drug Discovery Methods(8), Protein Structure and Dynamics(6), Enzyme Structure and Function(3), Microbial Natural Products and Biosynthesis(2), Genomics and Phylogenetic Studies(1)

Publications9 total

Development of an Automatic Pipeline for Participation in the CELPP Challenge
International Journal of Molecular Sciences·2022· 3 citedOpen Access
Extracting Atomic Contributions to Binding Free Energy Using MolecularDynamics Simulations with Mixed Solvents (MDmix)
Current Drug Discovery Technologies·2021· 11 citedOpen Access
Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions
Journal of Chemical Information and Modeling·2017· 104 cited
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
PLoS ONE·2015· 15 citedOpen Access
Molecular Simulations with Solvent Competition Quantify Water Displaceability and Provide Accurate Interaction Maps of Protein Binding Sites
Journal of Medicinal Chemistry·2014· 120 cited
Relationship between Protein Flexibility and Binding: Lessons for Structure-Based Drug Design
Journal of Chemical Theory and Computation·2014· 51 cited
rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids
PLoS Computational Biology·2014· 632 citedOpen Access
Expanding the Target Space: Druggability Assessments
2012
Druggability Prediction
2012· 5 cited

Frequent Co-authors

Xavier Barril(9), Peter Schmidtke(5), Sergio Ruiz‐Carmona(2), Jesús Seco(2), Nicolas Foloppe(1), A. Beatriz Garmendia-Doval(1), Szilveszter Juhos(1), Roderick E. Hubbard(1), Sam Morley(1), Juan Pablo Arcon(1), Lucas A. Defelipe(1), Carlos P. Modenutti(1), Elias D. López(1), Adrián G. Turjanski(1), Marcelo A. Martí(1), Mónica Estupiñán(1), Pilar Dı́az(1), Ángeles Manresa(1), Elena Cubero(1), Marina Miñarro-Lleonar(1)