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Iñaki Tuñón

Iñaki Tuñón

D-Index & Metrics

Chemistry

D-Index
54
Citations
9133
World Ranking
12753
National Ranking
493

Overview

Iñaki Tuñón is affiliated with the University of Valencia in Spain and has contributed extensively to research in the fields of biochemistry, genetics, and molecular biology. Their work spans a variety of specialized subfields, including molecular biology, computational theory and mathematics, materials chemistry, inorganic chemistry, and biochemistry.

The scientist's research covers several primary topics such as protein structure and dynamics, computational drug discovery methods, enzyme structure and function, metal-catalyzed oxygenation mechanisms, DNA and nucleic acid chemistry, biochemical and molecular research, and SARS-CoV-2 and COVID-19 research.

Among notable recent papers authored or coauthored by Iñaki Tuñón are:

  • Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale Methods, 2020, ACS Catalysis
  • A microscopic description of SARS-CoV-2 main protease inhibition with Michael acceptors. Strategies for improving inhibitor design, 2021, Chemical Science
  • Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Changes in the Reaction Mechanism, 2021, ACS Catalysis
  • Insights into the Enhancement of the Poly(ethylene terephthalate) Degradation by FAST-PETase from Computational Modeling, 2023, Journal of the American Chemical Society
  • Computational simulations on the binding and reactivity of a nitrile inhibitor of the SARS-CoV-2 main protease, 2021, Chemical Communications

Frequent publication venues for Tuñón's work include:

  • ACS Catalysis
  • Journal of Chemical Theory and Computation
  • Journal of Chemical Information and Modeling
  • Journal of the American Chemical Society
  • Archives of Biochemistry and Biophysics

The scientist has collaborated extensively with several coauthors, notable among them are:

  • J. Javier Ruiz-Pernía
  • Kirill Zinovjev
  • Carlos A. Ramos-Guzmán
  • José Luís Velázquez-Libera
  • Rafael García-Meseguer

Tuñón's research utilizes computational simulations and theoretical modeling to study enzymatic mechanisms, drug interactions, and molecular dynamics, with a strong focus on SARS-CoV-2 protease inhibition and enzyme behavior.

Best Publications

  • GEPOL: an improved description of molecular surfaces. III.: a new algorithm for the computation of a solvent-excluding surface

    J. L. Pascual-Ahuir;E. Silla;I. Tuñon

  • GEPOL: An improved description of molecular surfaces II. Computing the molecular area and volume

    Estanislao Silla;Iñaki Tuñón;Juan Luis Pascual-Ahuir

  • Theoretical insights in enzyme catalysis.

    Sergio Martí;Maite Roca;Juan Andrés;Vicent Moliner

  • Why is glycine a zwitterion in aqueous solution? A theoretical study of solvent stabilising factors

    F.R. Tortonda;J.L. Pascual-Ahuir;E. Silla;I. Tuñón

  • A coupled density functional‐molecular mechanics Monte Carlo simulation method: The water molecule in liquid water

    Iñaki Tuñón;Marilia T. C. Martins-Costa;Claude Millot;Manuel F. Ruiz-López

  • Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems.

    Martí S;Moliner;Tuñón I

  • Unraveling the role of protein dynamics in dihydrofolate reductase catalysis.

    Louis Y. P. Luk;J. Javier Ruiz-Pernía;William M. Dawson;Maite Roca

  • Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale Methods

    Carlos A. Ramos-Guzmán;José Javier Ruiz-Pernía;Iñaki Tuñón

  • Hybrid QM/MM Potentials of Mean Force with Interpolated Corrections

    J. Javier Ruiz-Pernia;Estanislao Silla;Inaki Tunon;Sergio Marti

  • Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. I. Proton transfer in strongly H-bonded complexes

    I. Tuñón;M. T. C. Martins-Costa;C. Millot;M. F. Ruiz-López

  • Hydroxide Ion in Liquid Water: Structure, Energetics, and Proton Transfer Using a Mixed Discrete-Continuum ab Initio Model

    Inaki Tunon;Daniel Rinaldi;Manuel F. Ruiz-Lopez;Jean Louis Rivail

  • Molecular surface area and hydrophobic effect.

    I. Tuñón;E. Silla;J.L. Pascual-Ahuir

  • A hybrid potential reaction path and free energy study of the chorismate mutase reaction.

    Sergio Martí;Juan Andrés;Vicent Moliner;Estanislao Silla

  • The Mechanism of Formamide Hydrolysis in Water from Ab Initio Calculations and Simulations

    Leonid Gorb;Amparo Asensio;Iñaki Tuñón;Manuel F. Ruiz‐López

  • Aminoacid zwitterions in solution: Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations

    Francisco R. Tortonda;Juan-Luis Pascual-Ahuir;Estanislao Silla;Iñaki Tuñón

  • Theoretical modeling of enzyme catalytic power: analysis of "cratic" and electrostatic factors in catechol O-methyltransferase.

    Maite Roca;Sergio Marti;Juan Andres;Vicent Moliner

  • Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. II. Charge separation processes

    M. Strnad;M. T. C. Martins-Costa;C. Millot;I. Tuñón

  • Solubility of Gases in Water: Correlation between Solubility and the Number of Water Molecules in the First Solvation Shell

    Pirketta Scharlin;Rubin Battino;E. Silla;I. Tuñón

  • Translocation of enzymes into a mesoporous MOF for enhanced catalytic activity under extreme conditions.

    José Navarro-Sánchez;Neyvis Almora-Barrios;Belén Lerma-Berlanga;J Javier Ruiz-Pernía

  • Adaptive Finite Temperature String Method in Collective Variables

    Kirill Zinovjev;Iñaki Tuñón

  • On the tautomerization process of glycine in aqueous solution

    Iñaki Tuñón;Estanislao Silla;Manuel F. Ruiz-López

  • Methylamines basicity calculations: in vacuo and in solution comparative analysis

    Inaki Tunon;Estanislao Silla;Jacopo Tomasi

Frequent Co-Authors

Vicent Moliner
Vicent Moliner Jaume I University
Juan Andrés
Juan Andrés Jaume I University
Juan Bertrán
Juan Bertrán Royal Military College of Canada
Manuel F. Ruiz-López
Manuel F. Ruiz-López University of Lorraine
Rudolf Konrad Allemann
Rudolf Konrad Allemann Cardiff University
James T. Hynes
James T. Hynes University of Colorado Boulder
Miquel Coll
Miquel Coll Spanish National Research Council
Claude Millot
Claude Millot Centre national de la recherche scientifique, CNRS
José M. Lluch
José M. Lluch Autonomous University of Barcelona
Damien Laage
Damien Laage École Normale Supérieure

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