Iñaki Tuñón

39PUBLICATIONS
54CO-AUTHORS
Reaction engineering (excl. nuclear reactions)GlycoconjugatesCatalysis and mechanisms of reactionsChemical and thermal processes in energy and combustionComputational chemistry
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Publications (39)

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

|Aug 01, 2026
Binding Modes of Thalidomide Derivatives in Cereblon-Neosubstrate Complexes Revealed by Molecular Dynamics and Free Energy Calculations.

|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

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Frequent Collaborators

18 joint publications

Jose Javier Ruiz-Pernía

8 joint publications

Kirill Zinovjev

7 joint publications

Carlos Alberto Ramos-Guzmán

5 joint publications

Damien Laage