Iñaki Tuñón
Iñaki Tuñón
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GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent‐excluding surface
JL Pascual‐ahuir, E Silla, I Tunon
Journal of Computational Chemistry 15 (10), 1127-1138, 1994
6421994
GEPOL: An improved description of molecular surfaces II. Computing the molecular area and volume
E Silla, I Tunon, JL Pascual‐Ahuir
Journal of computational chemistry 12 (9), 1077-1088, 1991
2931991
Why is glycine a zwitterion in aqueous solution? A theoretical study of solvent stabilising factors
FR Tortonda, JL Pascual-Ahuir, E Silla, I Tunon
Chemical physics letters 260 (1-2), 21-26, 1996
1661996
Theoretical insights in enzyme catalysis
S Martí, M Roca, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán
Chemical Society Reviews 33 (2), 98-107, 2004
1452004
A coupled density functional‐molecular mechanics Monte Carlo simulation method: The water molecule in liquid water
I Tuñón, MTC Martins‐Costa, C Millot, MF Ruiz‐López, JL Rivail
Journal of computational chemistry 17 (1), 19-29, 1996
1411996
Improving the QM/MM description of chemical processes: A dual level strategy to explore the potential energy surface in very large systems
S Martí, V Moliner, I Tuñón
Journal of chemical theory and computation 1 (5), 1008-1016, 2005
1162005
Molecular dynamics simulations of elementary chemical processes in liquid water using combined density functional and molecular mechanics potentials. I. Proton transfer in …
I Tuñón, MTC Martins-Costa, C Millot, MF Ruiz-López
The Journal of chemical physics 106 (9), 3633-3642, 1997
1151997
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
LYP Luk, JJ Ruiz-Pernía, WM Dawson, M Roca, EJ Loveridge, ...
Proceedings of the National Academy of Sciences 110 (41), 16344-16349, 2013
1112013
Hydroxide ion in liquid water: structure, energetics, and proton transfer using a mixed discrete-continuum ab initio model
I Tunon, D Rinaldi, MF Ruiz-Lopez, JL Rivail
The Journal of Physical Chemistry 99 (11), 3798-3805, 1995
1041995
Molecular surface area and hydrophobic effect
I Tunon, E Silla, JL Pascual-Ahuir
Protein Engineering, Design and Selection 5 (8), 715-716, 1992
1021992
A hybrid potential reaction path and free energy study of the chorismate mutase reaction
S Martí, J Andres, V Moliner, E Silla, I Tunon, J Bertran, MJ Field
Journal of the American Chemical Society 123 (8), 1709-1712, 2001
962001
Aminoacid zwitterions in solution: Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations
FR Tortonda, JL Pascual-Ahuir, E Silla, I Tunón, FJ Ramırez
The Journal of chemical physics 109 (2), 592-603, 1998
961998
Hybrid QM/MM potentials of mean force with interpolated corrections
JJ Ruiz-Pernía, E Silla, I Tuñón, S Martí, V Moliner
The Journal of Physical Chemistry B 108 (24), 8427-8433, 2004
912004
Theoretical Modeling of Enzyme Catalytic Power:  Analysis of “Cratic” and Electrostatic Factors in Catechol O-Methyltransferase
M Roca, S Martí, J Andrés, V Moliner, I Tuñón, J Bertrán, IH Williams
Journal of the American Chemical Society 125 (25), 7726-7737, 2003
872003
The mechanism of formamide hydrolysis in water from ab initio calculations and simulations
L Gorb, A Asensio, I Tuñón, MF Ruiz‐López
Chemistry–A European Journal 11 (22), 6743-6753, 2005
842005
Methylamines basicity calculations: in vacuo and in solution comparative analysis
I Tunon, E Silla, J Tomasi
The Journal of Physical Chemistry 96 (22), 9043-9048, 1992
821992
Intramolecular Proton Transfer of Glycine in Aqueous Solution Using Quantum Mechanics− Molecular Mechanics Simulations
I Tuñón, E Silla, C Millot, MTC Martins-Costa, MF Ruiz-López
The Journal of Physical Chemistry A 102 (45), 8673-8678, 1998
741998
Neutral and alkaline hydrolyses of model β-lactam antibiotics. An ab initio study of water catalysis
J Pitarch, MF Ruiz-López, E Silla, JL Pascual-Ahuir, I Tuñón
Journal of the American Chemical Society 120 (9), 2146-2155, 1998
731998
Proton solvation in liquid water: an ab initio study using the continuum model
I Tunon, E Silla, J Bertran
The Journal of Physical Chemistry 97 (21), 5547-5552, 1993
731993
Transition structure selectivity in enzyme catalysis: a QM/MM study of chorismate mutase
S Martí, J Andrés, V Moliner, E Silla, I Tuñón, J Bertrán
Theoretical Chemistry Accounts 105 (3), 207-212, 2001
662001
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Artículos 1–20