Computational chemistry, Aqueous solution, Molecular dynamics, Stereochemistry and Active site are his primary areas of study. His Computational chemistry research includes themes of Ab initio quantum chemistry methods, Polarizable continuum model, Solvent effects, Ab initio and Intramolecular force. His Aqueous solution study combines topics from a wide range of disciplines, such as Catechol, Activation energy, Solvent and Molecule, Zwitterion.
His Molecular dynamics research incorporates themes from Chemical physics, Reaction coordinate, Reaction dynamics and Density functional theory. His research investigates the connection between Stereochemistry and topics such as Enzyme catalysis that intersect with issues in Protein dynamics. His Active site research includes elements of Reaction rate constant and Physical chemistry.
His scientific interests lie mostly in Computational chemistry, Stereochemistry, Molecular dynamics, Catalysis and Active site. The concepts of his Computational chemistry study are interwoven with issues in Chemical reaction, Ab initio, Molecule, Solvent effects and Aqueous solution. His Stereochemistry research is multidisciplinary, incorporating elements of Enzyme catalysis, Substrate, Enzyme, QM/MM and Reaction mechanism.
His Molecular dynamics research includes themes of Chemical physics, Reactivity and Reaction coordinate. His Catalysis research is multidisciplinary, incorporating perspectives in Reaction rate constant, Catechol, Protonation and Dihydrofolate reductase. His Active site research includes elements of Chorismate mutase and Molecular model.
His primary areas of investigation include Stereochemistry, Molecular dynamics, Catalysis, Computational chemistry and QM/MM. His Stereochemistry research incorporates elements of Lyase, DNA, Active site, Catalytic function and Substrate. The study incorporates disciplines such as Potential of mean force and Molecular mechanics in addition to Active site.
His studies in Molecular dynamics integrate themes in fields like Atom, Reactivity and Spin-½. His Catalysis research is multidisciplinary, relying on both Protonation and Dihydrofolate reductase, Enzyme. Reaction coordinate is the focus of his Computational chemistry research.
The scientist’s investigation covers issues in Catalysis, Stereochemistry, Enzyme catalysis, Computational chemistry and QM/MM. His Catalysis research integrates issues from Substrate and Enzyme. Iñaki Tuñón has included themes like Cytosine, Biochemistry, DNA, Ternary complex and Reaction mechanism in his Stereochemistry study.
His biological study spans a wide range of topics, including Scientific method, Kinetic isotope effect, Dihydrofolate reductase, Transition state theory and Intramolecular force. Many of his research projects under Computational chemistry are closely connected to Hexachlorocyclohexane with Hexachlorocyclohexane, tying the diverse disciplines of science together. The QM/MM study combines topics in areas such as Reaction rate constant, Protonation and Active site.
This overview was generated by a machine learning system which analysed the scientist’s body of work. If you have any feedback, you can contact us here.
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.
Journal of Computational Chemistry (1994)
GEPOL: An improved description of molecular surfaces II. Computing the molecular area and volume
Estanislao Silla;Iñaki Tuñón;Juan Luis Pascual-Ahuir.
Journal of Computational Chemistry (1991)
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.
Chemical Physics Letters (1996)
Theoretical insights in enzyme catalysis.
Sergio Martí;Maite Roca;Juan Andrés;Vicent Moliner.
Chemical Society Reviews (2004)
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.
Journal of Computational Chemistry (1996)
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.
Journal of Chemical Theory and Computation (2005)
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis.
Louis Y. P. Luk;J. Javier Ruiz-Pernía;William M. Dawson;Maite Roca.
Proceedings of the National Academy of Sciences of the United States of America (2013)
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.
The Journal of Physical Chemistry (1995)
Molecular surface area and hydrophobic effect.
I. Tuñón;E. Silla;J.L. Pascual-Ahuir.
Protein Engineering (1992)
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.
Journal of Chemical Physics (1997)
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