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I

Iñaki Tuñón

universitat de valencia

49H-index
288Paper Count
8.1KCitation Count
Published Papers 121
Publication Date
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Protonation and magnesium ions shape the transition state diversity of phosphoanhydride hydrolysis in water
errNature Communications
IF15.7
err2026-05-27
err0
errOAAI
errAdrián García-Martínez; Miguel de la Puente; Marion Cunin; Kirill Zinovjev; J. Javier Ruiz-Pernía; Damien Laage; Iñaki Tuñón
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Simulating enzyme catalysis with electrostatically embedded machine learning potentials
errchem. sci.
IF0
err2026-03-11
err0
errOAAI
errValentin Gradisteanu †; Elliot W. Chan †; Lester Hedges; Meritxell Malagarriga; Rolf David; Miguel de la Puente; Damien Laage; Iñaki Tuñón; Marc W. van der Kamp; Kirill Zinovjev
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The Uncatalyzed Reduction of Flavin Mononucleotide (FMN) by Nicotinamide Adenine Dinucleotide (NADH): A Reference Reaction for Catalysis by NAD(P)H-Dependent Flavoenzymes
errACS Catalysis
IF13.1
err2025-08-06
err0
PREAI
errJames E. Longbotham; Manuel Delgado; Michael Yuen; Jordan Berreur; Stefan Görlich; Andreea Iorgu; Linus O. Johannissen; Derren J. Heyes; Nigel S. Scrutton; Vicent Moliner; Iñaki Tuñón; Sam Hay
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errSave
Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes
errJournal of Computational Chemistry
IF4.8
err2025-07-14
err0
PREAI
errJosé Luís Velázquez-Libera; Rodrigo Recabarren; David Adrian Saez; Carlos Castillo; J. Javier Ruiz-Pernía; Iñaki Tuñón; Esteban Vöhringer-Martinez
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Unveiling the Catalytic Mechanism and Conformational Dynamics of Guinea Pig l-Asparaginase Type 1 for Leukemia Drug Design
errACS CATALYSIS
IF13.1
err2025-04-29
err0
PREAI
errAndjelkovic, M; Zinovjev, K; Ruiz-Pernía, JJ; Tunón, I
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errSave
Computational Estimation of Residence Time on Roniciclib and Its Derivatives against CDK2: Extending the Use of Classical and Enhanced Molecular Dynamics Simulations
errACS OMEGA
IF4.3
err2025-04-01
err0
errOAAI
errBravo-Moraga, Felipe; Bedoya, Mauricio; Zinovjev, Kirill; Tunon, Inaki; Alzate-Morales, Jans
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errSave
Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-03-28
err0
PREAI
errGarcia-Meseguer, Rafael; Duboue-Dijon, Elise; Marti, Sergio; Ruiz-Pernia, J. Javier; Laage, Damien; Tunon, Inaki; Hynes, James T.
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errSave
Mechanistic Insights into GTP Hydrolysis by the RhoA Protein: Catalytic Impact of Glutamine Tautomerism
errACS CATALYSIS
IF13.1
err2025-02-27
err0
PREAI
errPardos, J; García-Martínez, A; Ruiz-Pernía, JJ; Tuñón, I
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errSave
DNA Triplet Energies by Free Energy Perturbation Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-01-24
err0
PREAI
errGarcia-Messeguer, Rafael; Navarrete-Miguel, Miriam; Marti, Sergio; Tunon, Inaki; Roca-Sanjuan, Daniel
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errSave
Understanding Substrate Binding and Reactivity of Stearoyl-CoA Desaturase (SCD1) through Classical and Multiscale Molecular Dynamics Simulations
errACS CATALYSIS
IF13.1
err2025-01-16
err0
PREAI
errCivic, J; Tuñón, I; Harvey, JN
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errSave
Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease: Implications for Resistance Mechanisms from Computations
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2024-09-02
err0
errOAAI
errSchillings, Johanna; Ramos-Guzman, Carlos A.; Ruiz-Pernia, J. Javier; Tunon, Inaki
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errSave
emle-engine: A Flexible Electrostatic Machine Learning Embedding Package for Multiscale Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-05-28
err7
errOAAI
errZinovjev, Kirill; Hedges, Lester; Montagud Andreu, Ruben; Woods, Christopher; Tunon, Inaki; van der Kamp, Marc W.
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errSave
Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-05-13
err3
errOAAI
errDavid, Rolf; Tunon, Inaki; Laage, Damien
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errSave
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
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-05-04
err1
PREAI
errVelazquez-Libera, Jose Luis; Caballero, Julio; Alzate-Morales, Jans; Ruiz-Pernia, J. Javier; Tunon, Inaki
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errSave
Activation and friction in enzymatic loop opening and closing dynamics
errNATURE COMMUNICATIONS
IF15.7
err2024-03-20
err2
errOAAI
errZinovjev, Kirill; Guenon, Paul; Ramos-Guzman, Carlos A.; Ruiz-Pernia, J. Javier; Laage, Damien; Tunon, Inaki
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errSave
Electrostatics as a Guiding Principle in Understanding and Designing Enzymes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-02-27
err8
errOAAI
errRuiz-Pernia, J. Javier; Swiderek, Katarzyna; Bertran, Joan; Moliner, Vicent; Tunon, Inaki
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errSave
Conformational Changes and ATP Hydrolysis in Zika Helicase: The Molecular Basis of a Biomolecular Motor Unveiled by Multiscale Simulations
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2023-11-03
err2
errOAAI
errGarcia-Martinez, Adrian; Zinovjev, Kirill; Ruiz-Pernia, Jose Javier; Tunon, Inaki
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errSave
Insights into the Enhancement of the Poly(ethylene terephthalate) Degradation by FAST-PETase from Computational Modeling
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2023-08-16
err22
errOAAI
errGarcia-Meseguer, Rafael; Orti, Enrique; Tunon, Inaki; Ruiz-Pernia, J. Javier; Arago, Juan
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errSave
Insights into the Structural and Energetic Descriptions of Ubiquitin Specific Protease 7 (USP7) Catalytic Mechanisms by Hybrid QM/MM Simulations.
errCHEMCATCHEM
IF3.9
err2023-07-04
err3
PREAI
errVelazquez-Libera, Jose Luis; Caballero, Julio; Alzate-Morales, Jans; Ruiz-Pernia, J. Javier; Tunon, Inaki
errShare
errSave
Unveiling the Mechanist i c Singulariti e s of Caspases: A Computational Analysis of the Reaction Mechanism in Human Caspase-1
errACS CATALYSIS
IF13.1
err2023-03-15
err1
errOAAI
errRamos-Guzman, Carlos A. .; Ruiz-Pernia, J. Javier; Zinovjev, Kirill; Tunon, Inaki
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errSave

Research Directions

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Co-authors
Cooperation Journals
D
Donald G. Truhlar
H-index: 187 · Papers: 1.9K
J
James T. Hynes
H-index: 97 · Papers: 423
J
Jeremy N. Harvey
H-index: 83 · Papers: 586
J
Jiali Gao
H-index: 82 · Papers: 428
C
Carlos Fernández‐del Castillo
H-index: 81 · Papers: 733
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