Inaki Tunon

Valencia, VC 46100, Spain

Last Updated: 09/26/2026

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Found 77 publications

Simulating enzyme catalysis with electrostatically embedded machine learning potentials.

Simulating enzyme catalysis with electrostatically embedded machine learning potentials.

Journal: Chemical science

Published: February 09, 2026

Protonation and magnesium ions shape the transition state diversity of phosphoanhydride hydrolysis in water.

Protonation and magnesium ions shape the transition state diversity of phosphoanhydride hydrolysis in water.

Journal: Nature communications

Published: December 10, 2025

Multiobjective Evolutionary Strategy for Improving Semiempirical Hamiltonians in the Study of Enzymatic Reactions at the QM/MM Level of Theory.

Multiobjective Evolutionary Strategy for Improving Semiempirical Hamiltonians in the Study of Enzymatic Reactions at the QM/MM Level of Theory.

Journal: Journal of chemical theory and computation

Published: May 07, 2025

The need to implement FAIR principles in biomolecular simulations.

The need to implement FAIR principles in biomolecular simulations.

Journal: Nature methods

Published: April 02, 2025

Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes.

Adapted DFTB3 Repulsive Potentials Reach DFT Accuracy for Hydride Transfer Reactions in Enzymes.

Journal: Journal of computational chemistry

Published: March 18, 2025

Mechanistic Insights into GTP Hydrolysis by the RhoA Protein: Catalytic Impact of Glutamine Tautomerism.

Mechanistic Insights into GTP Hydrolysis by the RhoA Protein: Catalytic Impact of Glutamine Tautomerism.

Journal: ACS catalysis

Published: January 27, 2025

DNA Triplet Energies by Free Energy Perturbation Theory.

DNA Triplet Energies by Free Energy Perturbation Theory.

Journal: Journal of chemical theory and computation

Published: January 24, 2025

Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity.

Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity.

Journal: The Journal of chemical physics

Published: December 21, 2024

Unveiling the Catalytic Mechanism and Conformational Dynamics of Guinea Pig l‑Asparaginase Type 1 for Leukemia Drug Design.

Unveiling the Catalytic Mechanism and Conformational Dynamics of Guinea Pig l‑Asparaginase Type 1 for Leukemia Drug Design.

Journal: ACS catalysis

Published: December 17, 2024

emle-engine: A Flexible Electrostatic Machine Learning Embedding Package for Multiscale Molecular Dynamics Simulations.

emle-engine: A Flexible Electrostatic Machine Learning Embedding Package for Multiscale Molecular Dynamics Simulations.

Journal: Journal of chemical theory and computation

Published: May 28, 2024

Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease: Implications for Resistance Mechanisms from Computations.

Pomotrelvir and Nirmatrelvir Binding and Reactivity with SARS-CoV-2 Main Protease: Implications for Resistance Mechanisms from Computations.

Journal: Angewandte Chemie (International ed. in English)

Published: May 25, 2024

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.

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.

Journal: Journal of chemical information and modeling

Published: May 04, 2024

Showing 1-12 of 77

Last Updated: 09/26/2026