José Luís Velázquez-Libera

8PUBLICATIONS
8CO-AUTHORS
Computational chemistryBiomolecular modelling and designStatistical mechanics in chemistryProteomics and intermolecular interactions (excl. medical proteomics)Proteins and peptides
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Publications (8)

|Jul 14, 2025
Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes.

José Luís Velázquez-Libera, Rodrigo Recabarren, David Adrian Saez

|Jun 23, 2025
CorrEA: A Web Server for Optimizing Correlations between Calculated Energies and Activities in Ligand-Receptor Systems Considering Multiple Binding Site Conformations.

Sergio Alfaro, Fabián González-Norambuena, José Luis Velázquez-Libera

|May 07, 2025
Multiobjective Evolutionary Strategy for Improving Semiempirical Hamiltonians in the Study of Enzymatic Reactions at the QM/MM Level of Theory.

José Luís Velázquez-Libera, Rodrigo Recabarren, Esteban Vöhringer-Martinez

|May 04, 2024
Understanding the Interactions of Ubiquitin-Specific Protease 7 with Its Substrates through Molecular Dynamics Simulations: Insights into the Role of Its C-Terminal Domains in Substrate Recognition.

José Luis Velázquez-Libera, Julio Caballero, Jans Alzate-Morales

|May 13, 2022
Testing Affordable Strategies for the Computational Study of Reactivity in Cysteine Proteases: The Case of SARS-CoV-2 3CL Protease Inhibition.

Carlos A Ramos-Guzmán, José Luis Velázquez-Libera, J Javier Ruiz-Pernía

|Dec 11, 2019
Structural Requirements of N-alpha-Mercaptoacetyl Dipeptide (NAMdP) Inhibitors of Pseudomonas Aeruginosa Virulence Factor LasB: 3D-QSAR, Molecular Docking, and Interaction Fingerprint Studies.

José Luis Velázquez-Libera, Juliana Andrea Murillo-López, Alexander F de la Torre

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Frequent Collaborators

6 joint publications

Julio Caballero

4 joint publications

J Javier Ruiz-Pernía

4 joint publications

Iñaki Tuñón

2 joint publications

Esteban Vöhringer-Martinez