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José Luís Velázquez‐Libera

Observed names: José Luis Velázquez-Libera, José L. Velázquez-Libera, José Luis Velázquez-Libera, José Luis Velázquez‐Libera, José Luís Velázquez-Libera, Velázquez Libera, José Luis, Velázquez Libera, José Luis (profesor co-tutor), Velázquez Libera, José Luís
ORCID: 0000-0002-4941-6619
Observed ORCID: 0000-0002-4941-6619
OpenAlex ID: A5023015068
LigRMSD: a web server for automatic structure matching and RMSD calculations among identical and similar compounds in protein-ligand docking
2020 · José Luis Velázquez-Libera, Fabio Durán-Verdugo, et al. · Bioinformatics · 202
Estimation of 2D autocorrelation descriptors and 2D Monte Carlo descriptors as a tool to build up predictive models for acetylcholinesterase (AChE) inhibitory activity
2018 · José L. Velázquez-Libera, Julio Caballero, et al. · Chemometrics and Intelligent Laboratory Systems · 25
Testing Affordable Strategies for the Computational Study of Reactivity in Cysteine Proteases: The Case of SARS-CoV-2 3CL Protease Inhibition
2022 · Carlos A. Ramos-Guzmán, José Luis Velázquez-Libera, et al. · Journal of Chemical Theory and Computation · 23
Docking, Interaction Fingerprint, and Three-Dimensional Quantitative Structure–Activity Relationship (3D-QSAR) of Sigma1 Receptor Ligands, Analogs of the Neuroprotective Agent RC-33
2019 · José Luis Velázquez-Libera, Giacomo Rossino, et al. · Frontiers in Chemistry · 22
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Structural Requirements of N-alpha-Mercaptoacetyl Dipeptide (NAMdP) Inhibitors of Pseudomonas Aeruginosa Virulence Factor LasB: 3D-QSAR, Molecular Docking, and Interaction Fingerprint Studies
2019 · José Luis Velázquez-Libera, Juliana Andrea Murillo-López, et al. · International Journal of Molecular Sciences · 17
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On the Nature of the Enzyme–Substrate Complex and the Reaction Mechanism in Human Arginase I. A Combined Molecular Dynamics and QM/MM Study
2020 · José L. Velázquez-Libera, Julio Caballero, et al. · ACS Catalysis · 14
A study of the cis – trans isomerization preference of N -alkylated peptides containing phosphorus in the side chain and backbone
2019 · Alexander F. de la Torre, Akbar Ali, et al. · New Journal of Chemistry · 13
Insights into the Structural Requirements of 2(S)-Amino-6-Boronohexanoic Acid Derivatives as Arginase I Inhibitors: 3D-QSAR, Docking, and Interaction Fingerprint Studies
2018 · José Luis Velázquez-Libera, Carlos Navarro-Retamal, et al. · International Journal of Molecular Sciences · 8
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Computational study of the binding orientation and affinity of noncovalent inhibitors of the papain-like protease (PLpro) from SARS-CoV-1 considering the protein flexibility by using molecular dynamics and cross-docking
2023 · Luis Castillo-Campos, José Luis Velázquez-Libera, et al. · Frontiers in Molecular Biosciences · 7
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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
2024 · José Luis Velázquez-Libera, Julio Caballero, et al. · Journal of Chemical Information and Modeling · 6
Insights into the Structural and Energetic Descriptions of Ubiquitin Specific Protease 7 (USP7) Catalytic Mechanisms by Hybrid QM/MM Simulations.
2023 · José Luis Velázquez‐Libera, Julio Caballero, et al. · ChemCatChem · 5
Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes
2025 · José Luís Velázquez‐Libera, Rodrigo Recabarren, et al. · Journal of Computational Chemistry · 4
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CorrEA: A Web Server for Optimizing Correlations between Calculated Energies and Activities in Ligand–Receptor Systems Considering Multiple Binding Site Conformations
2025 · Sergio Alfaro, Fabián González-Norambuena, et al. · Journal of Chemical Information and Modeling · 4
Synthesis of diN-Substituted Glycyl-Phenylalanine Derivatives by Using Ugi Four Component Reaction and Their Potential as Acetylcholinesterase Inhibitors
2019 · Luis Prent-Peñaloza, Alexander F. De la Torre, et al. · Molecules · 4
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Multiobjective Evolutionary Strategy for Improving Semiempirical Hamiltonians in the Study of Enzymatic Reactions at the QM/MM Level of Theory
2025 · José Luís Velázquez-Libera, Rodrigo Recabarren, et al. · Journal of Chemical Theory and Computation · 2
QM/MM Reveals Coordination Shift behind Early Lanthanide Preference in Methanol Dehydrogenase XoxF
2026 · Emiliano Isaías Alanís-Manzano, José Luis Velázquez-Libera, et al. · The Journal of Physical Chemistry B · 1
Computational modeling of ubiquitin specific protease 7 (USP7) complexes with N-benzylpiperidinol derivatives incorporating binding site flexibility
2026 · Jorge Luis Valdés-Albuernes, Erbio Díaz-Pico, et al. · Journal of Molecular Graphics and Modelling · 1
Radiolabeling of ortho/meta-[123I]iodo-Hoechst for proof of direct DNA strand breaks assisted by molecular modeling studies
2026 · Marc Pretze, Katja Tietze, et al. · Chemico-Biological Interactions
Multi-objective evolutionary strategy for improving semiempirical Hamiltonians in the study of enzymatic reactions at the QM/MM level of theory
2025 · José Luís Velázquez-Libera, Rodrigo Recabarren, et al. · ChemRxiv
Multi-objective evolutionary strategy for improving semiempirical Hamiltonians in the study of enzymatic reactions at the QM/MM level of theory
2025 · José Luís Velázquez-Libera, Rodrigo Recabarren, et al. · ChemRxiv
A multi-Level computational approach to improving accuracy in enzymatic and chemical systems
2025 · Velázquez Libera, José Luís · Repository of Digital Objects for Teaching Research and Culture (University of Valencia)
Front Cover: Insights into the Structural and Energetic Descriptions of Ubiquitin Specific Protease 7 (USP7) Catalytic Mechanisms by Hybrid QM/MM Simulations. (ChemCatChem 17/2023)
2023 · José Luis Velázquez‐Libera, Julio Caballero, et al. · ChemCatChem
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Works count: 24
Citation count: 358
H-index: 8
I10-index: 7
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