E. Silla

发表

A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity.

Jans H Alzate-Morales, Jans H. Alzate-Morales, Estanislao Silla, 2007, Biophysical journal.

Theoretical insights in enzyme catalysis.

Sergio Martí, Vicent Moliner, Juan Andrés, 2004, Chemical Society reviews.

Fundamental Principles Governing Solvent Use: Solvent Effects on Chemical Systems

I. Tuñón, E. Silla, A. Arnau, 2003 .

A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.

I. Tuñón, E. Silla, R. Castillo, 2008, Biophysical journal.

Solubility of gases in water: Correlation between solubility and the number of water molecules in the first solvation shell

I. Tuñón, E. Silla, R. Battino, 1998 .

A quantum mechanics/molecular mechanics study of the acylation reaction of TEM1 β-lactamase and penicillanate

Iñaki Tuñón, Jesús Pitarch, Estanislao Silla, 2000 .

Ab Initio Calculations on Neutral and Alkaline Hydrolyses of β-Lactam Antibiotics. A Theoretical Study Including Solvent Effects

I. Tuñón, E. Silla, M. Ruiz‐López, 1997 .

Theoretical studies of α-acetylenic alcohols rearrangement mechanism: Ab initio calculations of the unimolecular rate limiting step

O. Tapia, E. Silla, J. Andrés, 1986 .

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

I. Tuñón, E. Silla, Francisco R. Tortonda, 1998 .

Proton transfer between water molecules. A theoretical study of solvent effects using the continuum and the discrete-continuum models

I. Tuñón, E. Silla, Francisco R. Tortonda, 1993 .

Vibrational Dynamics of Histamine Monocation in Solution: an Experimental (FT-IR, FT-Raman) and Theoretical (SCRF-DFT) Study

I. Tuñón, E. Silla, J. A. Collado, 2000 .

An ab initio study of the unimolecular decomposition mechanism of formamidine. 4‐31G Characterization of potential energy hypersurface

E. Silla, J. Andrés, M. Carda, 1991 .

Quantum-chemical studies of the energy hypersurface for the Meyer—Schuster rearrangement STO-3G calculation of minimum-energy paths. Intermolecular mechanism

O. Tapia, E. Silla, J. Andrés, 1983 .

The Solvent-Excluding Surface as a descriptor of ionic channels: Gramicidin-A

I. Tuñón, E. Silla, J. Pascual-Ahuir, 1998 .

Preorganization and reorganization as related factors in enzyme catalysis: the chorismate mutase case.

J. Bertrán, I. Tuñón, E. Silla, 2003, Chemistry.

The catalytic effect of BF3 on the electrophilic hydrogen exchange reaction in benzene

G. Alagona, J. Tomasi, E. Silla, 1977 .

Electronic structure of friedel crafts catalysts BF3+HF

J. Tomasi, E. Silla, E. Scrocco, 1975 .

Methylamines basicity calculations: in vacuo and in solution comparative analysis

J. Tomasi, I. Tuñón, E. Silla, 1992 .

On the tautomerization process of glycine in aqueous solution

I. Tuñón, E. Silla, M. Ruiz‐López, 2000 .

Relative strength of BF3 and BCl3 as Lewis acids

J. Bertrán, E. Silla, J. Andrés, 1985 .

MO studies of the nature of the bifurcated hydrogen bond. Rotational barriers in cyclohexanol and 1,3-dioxan-5-ol

E. Silla, J. Andrés, J. Pascual, 1984 .

Minimum energy pathway for propargylic transposition. 1,1 dimethyl propargyl carbocation : A flexible carbocation?

O. Tapia, J. Bertrán, E. Silla, 1984 .

A quantum chemical study of protonated intermediates in Rupe and Meyer-Schuster rearrangement mechanisms

O. Tapia, E. Silla, J. Andrés, 1983 .

GEPOL: An improved description of molecular surfaces. I. Building the spherical surface set

Estanislao Silla, E. Silla, Juan Luis Pascual-Ahuir, 1990 .

Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution.

Jacopo Tomasi, Estanislao Silla, R. Bonaccorsi, 1987 .

A theoretical study of the Meyer-Schuster reaction mechanism: minimum-energy profile and properties of transition-state structure

O. Tapia, E. Silla, J. Andrés, 1988 .

Neutral and Alkaline Hydrolyses of Model β-Lactam Antibiotics. An ab Initio Study of Water Catalysis

I. Tuñón, E. Silla, M. Ruiz‐López, 1998 .

GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent‐excluding surface

Iñaki Tuñón, Juan-Luis Pascual-Ahuir, Estanislao Silla, 1994, J. Comput. Chem..

Transition structures of the Friedel–Crafts reaction in solution

J. Bertrán, I. Tuñón, E. Silla, 1994 .

Comparative computational analysis of different active site conformations and substrates in a chalcone isomerase catalyzed reaction.

I. Tuñón, E. Silla, J. J. Ruiz-Pernía, 2006, Journal of Physical Chemistry B.

A density functional study of flavonoid compounds with anti-HIV activity.

E. Silla, V. Moliner, C. Alves, 2006, European journal of medicinal chemistry.

A quantum mechanics-molecular mechanics study of dissociative electron transfer: The methylchloride radical anion in aqueous solution

A. Soriano, I. Tuñón, E. Silla, 2002 .

Amino acid chemistry in solution: structural properties and vibrational dynamics of serine using density functional theory and a continuum solvent model

I. Tuñón, E. Silla, F. J. Ramírez, 2004 .

FT-Raman and QM/MM study of the interaction between histamine and DNA

Iñaki Tuñón, Estanislao Silla, Francisca Sánchez-Jiménez, 2006 .

Rotational constants and dipole moments of interstellar polyynes: a comparative MP2 and density functional (BP86) study

I. Tuñón, E. Silla, V. Moliner, 1996 .

HCnN: The largest molecules in the interstellar medium

I. Tuñón, E. Silla, A. Arnau, 1990 .

Ab initio rotational constants of interstellar species: Cyanoacetylene hydrogenated derivatives

I. Tuñón, E. Silla, A. Arnau, 1993 .

Water-assisted alkaline hydrolysis of monobactams: a theoretical study.

D. Suárez, I. Tuñón, E. Silla, 2002, Chemistry.

Theoretical rotational constants of MeCnN species

I. Tuñón, E. Silla, J. Andrés, 1990 .

A theoretical study of the effect of basis sets on stationary structures for the addition of carbon dioxide to methylamine: A relation among geometries, energy status, and electronic structures

E. Silla, V. Moliner, J. Krechl, 1993 .

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

Iñaki Tuñón, Estanislao Silla, I. Tuñón, 1991 .

Modeling β‐lactam interactions in aqueous solution through combined quantum mechanics–molecular mechanics methods

I. Tuñón, E. Silla, M. Ruiz‐López, 1999 .

Molecular dynamics simulation in aqueous solution of N-methylazetidinone as a model of β-lactam antibiotics

J. Bertrán, I. Tuñón, E. Silla, 1999 .

2 – FUNDAMENTAL PRINCIPLES GOVERNING SOLVENTS USE

I. Tuñón, E. Silla, A. Arnau, 2014 .

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

Iñaki Tuñón, Estanislao Silla, I. Tuñón, 1996 .

Amino Acid Chemistry in Solution: Structural Study and Vibrational Dynamics of Glutamine in Solution. An ab Initio Reaction Field Model

I. Tuñón, E. Silla, F. J. Ramírez, 1998 .

Molecular surface calculations on organic compoundsMolecular area-aqueous solubility relationships

Iñaki Tuñón, Estanislao Silla, I. Tuñón, 1992 .

Hybrid quantum mechanics/molecular mechanics simulations with two-dimensional interpolated corrections: application to enzymatic processes.

I. Tuñón, E. Silla, S. Martí, 2006, The journal of physical chemistry. B.

The van der Waals interactions as a tool for the interpretation of aromatic substitutions

J. Bertrán, E. Silla, J. I. Fernandez-alonso, 1975 .

Electrostatic molecular potential as a static index in the study of aromatic substitutions

J. Bertrán, E. Silla, R. Carbó, 1975 .

Transition state structures for the molecular mechanism of lactate dehydrogenase enzyme

E. Silla, V. Moliner, J. Andrés, 1995 .

Molecular surface area and hydrophobic effect.

I. Tuñón, E. Silla, I Tuñón, 1992, Protein engineering.

Enzymatic effects on reactant and transition states. The case of chalcone isomerase.

I. Tuñón, E. Silla, J. J. Ruiz-Pernía, 2007, Journal of the American Chemical Society.

Continuum-uniform approach calculations of the solubility of hydrocarbons in water

Iñaki Tuñón, Estanislao Silla, I. Tuñón, 1993 .

Proton solvation in liquid water: an ab initio study using the continuum model

J. Bertrán, I. Tuñón, E. Silla, 1993 .

Theoretical study of catalytic efficiency of a Diels-Alderase catalytic antibody: an indirect effect produced during the maturation process.

J. Bertrán, I. Tuñón, E. Silla, 2008, Chemistry.

Activation free energy of catechol O-methyltransferase. Corrections to the potential of mean force.

I. Tuñón, E. Silla, V. Moliner, 2006, Journal of Physical Chemistry A.

Mechanism and plasticity of isochorismate pyruvate lyase: a computational study.

J. Bertrán, I. Tuñón, E. Silla, 2009, Journal of the American Chemical Society.

Computational design of biological catalysts.

J. Bertrán, I. Tuñón, E. Silla, 2008, Chemical Society reviews.

A theoretical study of the intramolecular solvolytic mechanism of the Meyer–Schuster reaction. MINDO/3 and CNDO/2 calculations of minimum energy paths

O. Tapia, J. Bertrán, E. Silla, 1983 .

Theoretical studies of substituent effects on stationary structures of amidine decomposition

E. Silla, J. Andrés, J. Krechl, 1991 .

A comparative study of claisen and cope rearrangements catalyzed by chorismate mutase. An insight into enzymatic efficiency: transition state stabilization or substrate preorganization?

Sergio Martí, Juan Andrés, Iñaki Tuñón, 2004, Journal of the American Chemical Society.

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

M. Field, J. Bertran, I. Tuñón, 2001, Journal of the American Chemical Society.

CORRELATION EFFECTS IN PROTON TRANSFER REACTIONS IN SOLUTION

I. Tuñón, E. Silla, Francisco R. Tortonda, 1996 .

Transition structure selectivity in enzyme catalysis: a QM/MM study of chorismate mutase

J. Bertrán, I. Tuñón, E. Silla, 2001 .

Electrostatic effects in enzyme catalysis: a quantum mechanics/molecular mechanics study of the nucleophilic substitution reaction in haloalkane dehalogenase

J. Bertrán, A. Soriano, I. Tuñón, 2004 .

A theoretical study of solvent effects on the conformational equilibria of neutral glycine in aqueous solution

I. Tuñón, E. Silla, Francisco R. Tortonda, 2003 .

Predicting an improvement of secondary catalytic activity of promiscuous isochorismate pyruvate lyase by computational design.

J. Bertrán, I. Tuñón, E. Silla, 2008, Journal of the American Chemical Society.

Computer-aided rational design of catalytic antibodies: The 1F7 case.

J. Bertran, I. Tuñón, E. Silla, 2007, Angewandte Chemie.

A pseudopotential ab initio study on the interaction between propynyl cation and copper monoion

E. Silla, J. Andrés, M. Merchán, 1985 .

A QM/MM Study of the Conformational Equilibria in the Chorismate Mutase Active Site. The Role of the Enzymatic Deformation Energy Contribution

J. Bertrán, E. Silla, V. Moliner, 2000 .

A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase.

Sergio Martí, Vicent Moliner, Raquel Castillo, 2007, Chemistry.

Hybrid QM/MM Potentials of Mean Force with Interpolated Corrections

Sergio Martí, Vicent Moliner, Iñaki Tuñón, 2004 .

Theoretical QM/MM studies of enzymatic pericyclic reactions

J. Bertran, I. Tuñón, E. Silla, 2010, Interdisciplinary Sciences: Computational Life Sciences.

Conformational equilibrium of chorismate. A QM/MM theoretical study combining statistical simulations and geometry optimisations in gas phase and in aqueous solution

J. Bertrán, I. Tuñón, E. Silla, 2003 .

A QM/MM study of the reaction mechanism for the 3′-processing step catalyzed by HIV-1 integrase

I. Tuñón, E. Silla, V. Moliner, 2009 .

Evaluation of transfer free energies

I. Tuñón, E. Silla, J. Pascual-Ahuir, 1994 .

Analysis of a concerted mechanism in β-lactam enzymatic hydrolysis. A quantum mechanics/molecular mechanics study

I. Tuñón, E. Silla, V. Moliner, 1999 .

Role of protein flexibility in enzymatic catalysis: quantum mechanical-molecular mechanical study of the deacylation reaction in class A beta-lactamases.

Raquel Castillo, Iñaki Tuñón, Estanislao Silla, 2002, Journal of the American Chemical Society.

Intramolecular proton transfer of serine in aqueous solution. Mechanism and energetics

D. Rinaldi, I. Tuñón, E. Silla, 2000 .

INTRAMOLECULAR PROTON TRANSFER OF GLYCINE IN AQUEOUS SOLUTION USING QUANTUM MECHANICS : MOLECULAR MECHANICS SIMULATIONS

Claude Millot, Manuel F. Ruiz-López, Iñaki Tuñón, 1998 .

Structural and vibrational study of the tautomerism of histamine free-base in solution.

I. Tuñón, E. Silla, F. J. Ramírez, 2003, Journal of the American Chemical Society.

Internal rotation of 1,2-dichloroethane in haloalkane dehalogenase. A test case for analyzing electrostatic effects in enzymes

A. Soriano, I. Tuñón, E. Silla, 2003 .

Molecular volumes and surfaces of biomacromolecules via GEPOL: a fast and efficient algorithm.

O Nilsson, O. Tapia, E. Silla, 1990, Journal of molecular graphics.

Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues.

I. Tuñón, E. Silla, R. Castillo, 2007, Bioorganic & medicinal chemistry.

Dependence of enzyme reaction mechanism on protonation state of titratable residues and QM level description: lactate dehydrogenase.

I. Tuñón, E. Silla, V. Moliner, 2005, Chemical communications.