Francisco Javier Luque

发表

IDT-3D: Identification and tracking in controlled environments using a 3D unified user interface

Carmen Lastres Redondo, Maria Asuncion Santamaria Galdon, Iris Galloso Guitard, 2011 .

Response to "Comment on `New strategies to incorporate the solvent polarization in self-consistent reaction field and free-energy perturbation simulations' " [J. Chem. Phys. 107, 1291 (1997)]

Modesto Orozco, Josep Maria Bofill, Francisco Javier Luque, 1997 .

THEORETICAL STUDY OF THE TAUTOMERISM AND PROTONATION OF 7-AMINOPYRAZOLOPYRIMIDINE IN THE GAS PHASE AND IN AQUEOUS SOLUTION

F. J. Luque, Modesto Orozco, Francisco Javier Luque, 1995 .

Effect of solvation on the shapes, sizes, and anisotropies of polyatomic anions via molecular electrostatic potential topography: An ab initio self‐consistent reaction field approach

Shridhar R. Gadre, F. J. Luque, Modesto Orozco, 1994 .

A practical approach to the computation of the electrostatic energy in large molecules

F. J. Luque, Modesto Orozco, Francisco Javier Luque, 1992 .

Molecular Solvation Potential. A New Tool for the Quantum Mechanical Description of Hydration in Organic and Bioorganic Molecules

Modesto Orozco, Francisco Javier Luque, C. Alhambra, 1995 .

Identification of Dihydrofuro[3,4- d]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Promising Antiviral Activities and Desirable Physicochemical Properties.

Peng Zhan, Jian Zhang, F. J. Luque, 2019, Journal of medicinal chemistry.

Ab Initio Study of Stacking Interactions in A- and B-DNA

Modesto Orozco, Francisco Javier Luque, M. Orozco, 1997 .

Multicentric charges for the accurate representation of electrostatic interactions in force-field calculations for small molecules

Modesto Orozco, Carlos Alemán, Francisco Javier Luque, 1994 .

Theoretical study of N-methylacetamide in vacuum and aqueous solution : implications for the peptide bond isomerization

Modesto Orozco, Francisco Javier Luque, 1993 .

SCRF calculation of the effect of water on the topology of the molecular electrostatic potential

Shridhar R. Gadre, F. J. Luque, Modesto Orozco, 1993 .

Solvent Effects in Chloroform Solution: Parametrization of the MST/SCRF Continuum Model

Modesto Orozco, Carlos Alemán, Y. Zhang, 1996 .

Tautomerism of Xanthine Oxidase Substrates Hypoxanthine and Allopurinol

F. J. Luque, Modesto Orozco, Begoña Hernández, 1996 .

Effect of electron correlation on the electrostatic potential distribution of molecules

Modesto Orozco, Francesc Illas, Francisco Javier Luque, 1991 .

An AM1-SCRF approach to the study of changes in molecular properties induced by solvent

F. J. Luque, Modesto Orozco, Francisco Javier Luque, 1993 .

TAUTOMERISM AND PROTONATION OF GUANINE AND CYTOSINE. IMPLICATIONS IN THE FORMATION OF HYDROGEN-BONDED COMPLEXES

F. J. Luque, Modesto Orozco, Carles Colominas, 1996 .

Reliability of MEP and MEP-derived properties computed from DFT methods for molecules containing P, S and CL

Robert Soliva, Modesto Orozco, Francisco Javier Luque, 1997 .

Reliability of the AM1 wavefunction to compute molecular electrostatic potentials

F. J. Luque, Modesto Orozco, Francisco Javier Luque, 1990 .

On the use of AM1 and MNDO wave functions to compute accurate electrostatic charges

Modesto Orozco, Francisco Javier Luque, 1990 .

New strategies to incorporate the solvent polarization in self‐consistent reaction field and free‐energy perturbation simulations

Modesto Orozco, Josep Maria Bofill, Francisco Javier Luque, 1995 .

Generalized linear response approximation in discrete methods

F. J. Luque, Modesto Orozco, Francisco Javier Luque, 1997 .

THE POLARIZATION CONTRIBUTION TO THE FREE ENERGY OF HYDRATION

Modesto Orozco, Jiali Gao, Francisco Javier Luque, 1995 .

Self‐consistent reaction field computation of the reactive characteristics of DNA bases in water

F. J. Luque, Modesto Orozco, Francisco Javier Luque, 1993 .

On the use of mixed basis sets to compute accurate molecular electrostatic potentials

F. J. Luque, Modesto Orozco, Francisco Javier Luque, 1989 .

Exploiting the Tolerant Region I of the Non-Nucleoside Reverse Transcriptase Inhibitor (NNRTI) Binding Pocket: Discovery of Potent Diarylpyrimidine-Typed HIV-1 NNRTIs against Wild-Type and E138K Mutant Virus with Significantly Improved Water Solubility and Favorable Safety Profiles.

Peng Zhan, F. J. Luque, Ye Tian, 2019, Journal of medicinal chemistry.

Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl4

F. J. Luque, Modesto Orozco, Carlos Alemán, 1996, J. Comput. Chem..

A Priori Prediction of Substituent and Solvent Effects in the Basicity of Nitriles

Modesto Orozco, José I. Borrell, Jordi Teixidó, 1998 .

Partitioning of Free Energies of Solvation into Fragment Contributions: Applications in Drug Design

Xavier Barril, F. J. Luque, Modesto Orozco, 2001 .

A new strategy for the representation of environment effects in semi-empirical calculations based on Dewar's Hamiltonians

F. J. Luque, Modesto Orozco, Francisco Javier Luque, 1992 .

Prediction of Conformational Free Energy Differences of Solutes in Solution∶ An MC-MST Study

Modesto Orozco, Begoña Hernández, Carles Curutchet, 2002 .

A hydrophobic similarity analysis of solvation effects on nucleic acid bases

Xavier Barril, F. J. Luque, Modesto Orozco, 2007, Journal of molecular modeling.