Iñaki Tuñón

37PUBLICATIONS
53CO-AUTHORS
Catalysis and mechanisms of reactionsChemical and thermal processes in energy and combustionComputational chemistryStatistical mechanics in chemistryCancer therapy (excl. chemotherapy and radiation therapy)
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Publications (37)

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

|Mar 12, 2026
Simulating enzyme catalysis with electrostatically embedded machine learning potentials.

Valentin Gradisteanu, Elliot W Chan, Lester Hedges

|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

|May 05, 2025
Computational Estimation of Residence Time on Roniciclib and Its Derivatives against CDK2: Extending the Use of Classical and Enhanced Molecular Dynamics Simulations.

Felipe Bravo-Moraga, Mauricio Bedoya, Kirill Zinovjev

|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

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Frequent Collaborators

17 joint publications

Jose Javier Ruiz-Pernía

8 joint publications

Kirill Zinovjev

7 joint publications

Carlos Alberto Ramos-Guzmán

5 joint publications

Damien Laage