Insights into the Structural and Energetic Descriptions of Ubiquitin Specific Protease 7 (USP7) Catalytic Mechanisms by Hybrid QM/MM Simulations
Velázquez‐Libera, José Luis, Caballero, Julio, Alzate‐Morales, Jans, Ruiz‐Pernía, J. Javier, Tuñón, Iñaki
Published in ChemCatChem (08.09.2023)
Published in ChemCatChem (08.09.2023)
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Journal Article
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
Velázquez-Libera, José Luis, Caballero, Julio, Alzate-Morales, Jans, Ruiz-Pernía, J. Javier, Tuñón, Iñaki
Published in Journal of chemical information and modeling (27.05.2024)
Published in Journal of chemical information and modeling (27.05.2024)
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Journal Article
Testing Affordable Strategies for the Computational Study of Reactivity in Cysteine Proteases: The Case of SARS-CoV‑2 3CL Protease Inhibition
Ramos-Guzmán, Carlos A., Velázquez-Libera, José Luis, Ruiz-Pernía, J. Javier, Tuñón, Iñaki
Published in Journal of chemical theory and computation (14.06.2022)
Published in Journal of chemical theory and computation (14.06.2022)
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Journal Article
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
Castillo-Campos, Luis, Velázquez-Libera, José Luis, Caballero, Julio
Published in Frontiers in molecular biosciences (23.06.2023)
Published in Frontiers in molecular biosciences (23.06.2023)
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Journal Article
A study of the cis-trans isomerization preference of N-alkylated peptides containing phosphorus in the side chain and backbone
de la Torre, Alexander F., Ali, Akbar, Concepcion, Odette, Montero-Alejo, Ana L., Muniz, Francisco M., Jimenez, Claudio A., Belmar, Julio, Luis Velazquez-Libera, Jose, Hernandez-Rodriguez, Erix W., Caballero, Julio
Published in New journal of chemistry (2019)
Published in New journal of chemistry (2019)
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Journal Article
Insights into the Structural Requirements of 2(S)-Amino-6-Boronohexanoic Acid Derivatives as Arginase I Inhibitors: 3D-QSAR, Docking, and Interaction Fingerprint Studies
Velázquez-Libera, José Luis, Navarro-Retamal, Carlos, Caballero, Julio
Published in International journal of molecular sciences (28.09.2018)
Published in International journal of molecular sciences (28.09.2018)
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Journal Article
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)
Velázquez‐Libera, José Luis, Caballero, Julio, Alzate‐Morales, Jans, Ruiz‐Pernía, J. Javier, Tuñón, Iñaki
Published in ChemCatChem (08.09.2023)
Published in ChemCatChem (08.09.2023)
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Journal Article
Docking, Interaction Fingerprint, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) of Sigma1 Receptor Ligands, Analogs of the Neuroprotective Agent RC-33
Velázquez-Libera, José Luis, Rossino, Giacomo, Navarro-Retamal, Carlos, Collina, Simona, Caballero, Julio
Published in Frontiers in chemistry (11.07.2019)
Published in Frontiers in chemistry (11.07.2019)
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Journal Article
LigRMSD: a web server for automatic structure matching and RMSD calculations among identical and similar compounds in protein-ligand docking
Velázquez-Libera, José Luis, Durán-Verdugo, Fabio, Valdés-Jiménez, Alejandro, Núñez-Vivanco, Gabriel, Caballero, Julio
Published in Bioinformatics (01.05.2020)
Published in Bioinformatics (01.05.2020)
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Journal Article
A study of the - isomerization preference of -alkylated peptides containing phosphorus in the side chain and backbone
de la Torre, Alexander F, Ali, Akbar, Concepcion, Odette, Montero-Alejo, Ana L, Muñiz, Francisco M, Jiménez, Claudio A, Belmar, Julio, Velázquez-Libera, José Luis, Hernández-Rodríguez, Erix W, Caballero, Julio
Published in New journal of chemistry (12.08.2019)
Published in New journal of chemistry (12.08.2019)
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Journal Article
Structural Requirements of N -alpha-Mercaptoacetyl Dipeptide (NAMdP) Inhibitors of Pseudomonas Aeruginosa Virulence Factor LasB: 3D-QSAR, Molecular Docking, and Interaction Fingerprint Studies
Velázquez-Libera, José Luis, Murillo-López, Juliana Andrea, F de la Torre, Alexander, Caballero, Julio
Published in International journal of molecular sciences (05.12.2019)
Published in International journal of molecular sciences (05.12.2019)
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Journal Article