José Javier Ruiz-Pernía

19PUBLICATIONS
28CO-AUTHORS
Catalysis and mechanisms of reactionsComputational chemistryStatistical mechanics in chemistryReaction kinetics and dynamicsBiomolecular modelling and design
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Publications (19)

|May 27, 2026
Protonation and magnesium ions shape the transition state diversity of phosphoanhydride hydrolysis in water.

|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

|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

|Mar 31, 2025
Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity.

Rafael García-Meseguer, Elise Duboué-Dijon, Sergio Martí

|Jul 03, 2024
Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease: Implications for Resistance Mechanisms from Computations.

Johanna Schillings, Carlos A Ramos-Guzmán, J Javier Ruiz-Pernía

|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

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Frequent Collaborators

17 joint publications

Iñaki Tuñón

8 joint publications

Carlos Alberto Ramos-Guzmán

4 joint publications

Kirill Zinovjev

4 joint publications

José Luis Velázquez-Libera