Iñaki Tuñón

Universitat de València — Spain

Biochemistry, Genetics and Molecular Biology · Life Sciences

49h-index8.1kcitations297works5.22yr avg
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Research Topics

Protein Structure and Dynamics(111), Enzyme Structure and Function(56), Spectroscopy and Quantum Chemical Studies(48), Advanced Chemical Physics Studies(33), DNA and Nucleic Acid Chemistry(33)

Publications295 total

Neural network potential for pyrophosphate hydrolysis
Zenodo (CERN European Organization for Nuclear Research)·2025Open Access
The Uncatalyzed Reduction of Flavin Mononucleotide (FMN) by Nicotinamide Adenine Dinucleotide (NADH): A Reference Reaction for Catalysis by NAD(P)H-Dependent Flavoenzymes
ACS Catalysis·2025· 1 citedOpen Access
Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes
Journal of Computational Chemistry·2025· 2 citedOpen Access
The quantum revolution in enzymatic chemistry: combining quantum and classical mechanics to understand biochemical processes
Pure and Applied Chemistry·2025Open Access
Simulating enzyme catalysis with electrostatically embedded machine learning potentials
2025· 3 citedOpen Access
Multiobjective Evolutionary Strategy for Improving Semiempirical Hamiltonians in the Study of Enzymatic Reactions at the QM/MM Level of Theory
Journal of Chemical Theory and Computation·2025· 1 citedOpen Access
Unveiling the Catalytic Mechanism and Conformational Dynamics of Guinea Pig <scp>l</scp> -Asparaginase Type 1 for Leukemia Drug Design
ACS Catalysis·2025· 2 citedOpen Access
Multi-objective evolutionary strategy for improving semiempirical Hamiltonians in the study of enzymatic reactions at the QM/MM level of theory
2025Open Access
Computational Estimation of Residence Time on Roniciclib and Its Derivatives against CDK2: Extending the Use of Classical and Enhanced Molecular Dynamics Simulations
ACS Omega·2025· 3 citedOpen Access
Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity
The Journal of Chemical Physics·2025· 1 citedOpen Access
Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes
2025· 1 citedOpen Access
Mechanistic Insights into GTP Hydrolysis by the RhoA Protein: Catalytic Impact of Glutamine Tautomerism
ACS Catalysis·2025· 5 citedOpen Access
Multi-objective evolutionary strategy for improving semiempirical Hamiltonians in the study of enzymatic reactions at the QM/MM level of theory
2025Open Access
DNA Triplet Energies by Free Energy Perturbation Theory
Journal of Chemical Theory and Computation·2025· 1 citedOpen Access
Understanding Substrate Binding and Reactivity of Stearoyl-CoA Desaturase (SCD1) through Classical and Multiscale Molecular Dynamics Simulations
ACS Catalysis·2025· 2 citedOpen Access
Advances in the Simulations of Enzyme Reactivity in the Dawn of the Artificial Intelligence Age
Wiley Interdisciplinary Reviews Computational Molecular Science·2025· 15 citedOpen Access
Unveiling the Catalytic Mechanism and Conformational Dynamics of Guinea Pig L-Asparaginase Type 1 for Leukemia Drug Design
2024Open Access
Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes
2024Open Access
Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes
2024Open Access
Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes
2024Open Access
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Frequent Co-authors

Estanislao Silla(21), Vicent Moliner(19), Sergio Martı́(13), J. Javier Ruiz‐Pernía(12), Manuel F. Ruiz‐López(10), Maite Roca(9), Juan Bertrán(9), Juan-Luis Pascual-Ahuir(8), Juán Andrés(6), Marilia T. C. Martins‐Costa(5), Claude Millot(5), Carlos A. Ramos‐Guzmán(4), Rafael García-Meseguer(3), James T. Hynes(3), Francisco R. Tortonda(2), Louis Y. P. Luk(2), E. Joel Loveridge(2), Rudolf K. Allemann(2), F. RAMIREZ(2), Jesús Pitarch(2)