José Javier Ruiz-Pernía

20PUBLICATIONS
28CO-AUTHORS
Reaction engineering (excl. nuclear reactions)Catalysis and mechanisms of reactionsComputational chemistryStatistical mechanics in chemistryReaction kinetics and dynamics
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Publications (20)

|Sep 06, 2026
Tuning the ZIKV NS3 Helicase Motor Activity through Magnesium Coordination and RNA-Driven Allostery.

|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

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Frequent Collaborators

18 joint publications

Iñaki Tuñón

8 joint publications

Carlos Alberto Ramos-Guzmán

4 joint publications

Kirill Zinovjev

4 joint publications

José Luis Velázquez-Libera