F. Javier Luque

Publication Activity (10 Years)

Years Active: 1988-2024
Publications (10 Years): 12

Top Topics

Protein Structure Prediction

Virtual Screening

Similarity Queries

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

J. Comput. Chem.

Database J. Biol. Databases Curation

Publications

Javier Vázquez, Ricardo García, Paula Llinares, F. Javier Luque, Enric Herrero
On the relevance of query definition in the performance of 3D ligand-based virtual screening. J. Comput. Aided Mol. Des. 38 (1) (2024)
Aitor Valdivia, F. Javier Luque, Salomé Llabrés
Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations. J. Chem. Inf. Model. 64 (1) (2024)
Javier Vázquez, Tiziana Ginex, Albert Herrero, Christophe Morisseau, Bruce D. Hammock, F. Javier Luque
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits. J. Chem. Inf. Model. 63 (10) (2023)
Vinícius Bonatto, Anwar Shamim, Fernanda dos R. Rocho, Andrei Leitão, F. Javier Luque, Jerônimo Lameira, Carlos A. Montanari
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. J. Chem. Inf. Model. 61 (9) (2021)
Antonio Viayna, Silvana Pinheiro, Carles Curutchet, F. Javier Luque, William J. Zamora
) in the SAMPL7 blind challenge with the IEFPCM-MST model. J. Comput. Aided Mol. Des. 35 (7) (2021)
William J. Zamora, Silvana Pinheiro, Kilian German, Clara Ràfols, Carles Curutchet, F. Javier Luque
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations. J. Comput. Aided Mol. Des. 34 (4) (2020)
Javier Vázquez, Alessandro Deplano, Albert Herrero, Enric Gibert, Enric Herrero, F. Javier Luque
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening. J. Chem. Inf. Model. 60 (9) (2020)
Laia Julió Plana, Alejandro D. Nadra, Dario A. Estrin, F. Javier Luque, Luciana Capece
Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations. J. Chem. Inf. Model. 59 (1) (2019)
Elnaz Aledavood, Gleiciane Moraes, Jerônimo Lameira, Ana Castro, F. Javier Luque, Carolina Estarellas
Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity. J. Chem. Inf. Model. 59 (6) (2019)
Javier Vázquez, Alessandro Deplano, Albert Herrero, Tiziana Ginex, Enric Gibert, Obdulia Rabal, Julen Oyarzabal, Enric Herrero, F. Javier Luque
Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen. J. Chem. Inf. Model. 58 (8) (2018)
Tiziana Ginex, Jordi Muñoz-Muriedas, Enric Herrero, Enric Gibert, Pietro Cozzini, F. Javier Luque
Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR. J. Comput. Chem. 37 (13) (2016)
Marie Zgarbová, Andreana M. Rosnik, F. Javier Luque, Carles Curutchet, Petr Jurecka
Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields. J. Comput. Chem. 36 (25) (2015)
Leandro G. Radusky, Lucas A. Defelipe, Esteban Lanzarotti, F. Javier Luque, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski
protein druggability database. Database J. Biol. Databases Curation 2014 (2014)
Xavier Barril, F. Javier Luque
Molecular simulation methods in drug discovery: a prospective outlook. J. Comput. Aided Mol. Des. 26 (1) (2012)
Peter Schmidtke, Axel Bidon-Chanal, F. Javier Luque, Xavier Barril
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories. Bioinform. 27 (23) (2011)
Ignacio Soteras, Modesto Orozco, F. Javier Luque
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies. J. Comput. Aided Mol. Des. 24 (4) (2010)
Constanza Cárdenas, Axel Bidon-Chanal, Pablo Conejeros, Gloria Arenas, Sergio Marshall, F. Javier Luque
. J. Comput. Aided Mol. Des. 24 (12) (2010)
Keith T. Butler, F. Javier Luque, Xavier Barril
Toward accurate relative energy predictions of the bioactive conformation of drugs. J. Comput. Chem. 30 (4) (2009)
Flavio Forti, Xavier Barril, F. Javier Luque, Modesto Orozco
Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian. J. Comput. Chem. 29 (4) (2007)
Carles Curutchet, Modesto Orozco, F. Javier Luque, Benedetta Mennucci, Jacopo Tomasi
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model. J. Comput. Chem. 27 (15) (2006)
Jordi Muñoz-Muriedas, Samantha Perspicace, Nuria Bech, Salvatore Guccione, Modesto Orozco, F. Javier Luque
Hydrophobic Molecular Similarity from MST Fractional Contributions to the Octanol/water Partition Coefficient. J. Comput. Aided Mol. Des. 19 (6) (2005)
Antonio Morreale, Xavier de la Cruz, Tim Meyer, Josep Lluis Gelpí, F. Javier Luque, Modesto Orozco
Hydration Free Energy in Macromolecules. Spanish Bioinformatics Conference (2004)
Antonio Morreale, Josep Lluis Gelpí, F. Javier Luque, Modesto Orozco
Continuum and discrete calculation of fractional contributions to solvation free energy. J. Comput. Chem. 24 (13) (2003)
Carles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, Daniel Rinaldi, Modesto Orozco, F. Javier Luque
Electrostatic component of solvation: Comparison of SCRF continuum models. J. Comput. Chem. 24 (3) (2003)
Carles Curutchet, Josep Maria Bofill, Begoña Hernández, Modesto Orozco, F. Javier Luque
Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations. J. Comput. Chem. 24 (10) (2003)
Jordi Muñoz, Xavier Barril, Begoña Hernández, Modesto Orozco, F. Javier Luque
Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index. J. Comput. Chem. 23 (5) (2002)
Albert Salichs, M. López, V. Segarra, Modesto Orozco, F. Javier Luque
Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study. J. Comput. Aided Mol. Des. 16 (8-9) (2002)
Xavier Fradera, Xavier de la Cruz, Carlos H. Tomich P. Silva, Josep Lluis Gelpí, F. Javier Luque, Modesto Orozco
Ligand-induced changes in the binding sites of proteins. Bioinform. 18 (7) (2002)
Carles Curutchet, Modesto Orozco, F. Javier Luque
Solvation in octanol: parametrization of the continuum MST model. J. Comput. Chem. 22 (11) (2001)
Begoña Hernández, F. Javier Luque, Modesto Orozco
Mixed QM/MM molecular electrostatic potentials. J. Comput. Aided Mol. Des. 14 (4) (2000)
F. Javier Luque, Xavier Barril, Modesto Orozco
Fractional description of free energies of solvation. J. Comput. Aided Mol. Des. 13 (2) (1999)
Begoña Hernández, F. Javier Luque, Modesto Orozco
Parametrization of the GMIPp for the study of stacking interactions. J. Comput. Chem. 20 (9) (1999)
Carles Colominas, F. Javier Luque, Modesto Orozco
Monte Carlo-MST: New strategy for representation of solvent configurational space in solution. J. Comput. Chem. 20 (7) (1999)
F. Javier Luque, Modesto Orozco
Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations. J. Comput. Chem. 19 (8) (1998)
Begoña Hernández, Modesto Orozco, F. Javier Luque
Role of the tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase. J. Comput. Aided Mol. Des. 11 (2) (1997)
Robert Soliva, Modesto Orozco, F. Javier Luque
Suitability of density functional methods for calculation of electrostatic properties. J. Comput. Chem. 18 (8) (1997)
Begoña Hernández, Modesto Orozco, F. Javier Luque
Tautomerism of xanthine and alloxanthine: A model for substrate recognition by xanthine oxidase. J. Comput. Aided Mol. Des. 10 (6) (1996)
F. Javier Luque, Margarida Bachs, Carlos Alemán, Modesto Orozco
Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl4. J. Comput. Chem. 17 (7) (1996)
Modesto Orozco, Margarida Bachs, F. Javier Luque
Development of Optimized MST/SCRF Methods for Semiempirical Calculations: The MNDO and PM3 Hamilitonians. J. Comput. Chem. 16 (5) (1995)
Margarida Bachs, F. Javier Luque, Modesto Orozco
Optimization of Solute Cavities and van der Waals Parameters in Ab Initio MST-SCRF Calculations of Neutral Molecules. J. Comput. Chem. 15 (4) (1994)
F. Javier Luque, Margarida Bachs, Modesto Orozco
An Optimized AM1/MST Method for the MST-SCRF Representation of Solvated Systems. J. Comput. Chem. 15 (8) (1994)
Carlos Alemán, F. Javier Luque, Modesto Orozco
A new scaling procedure to correct semiempirical MEP and MEP-derived properties. J. Comput. Aided Mol. Des. 7 (6) (1993)
Modesto Orozco, F. Javier Luque
Molecular interaction potential: A new tool for the theoretical study of molecular reactivity. J. Comput. Chem. 14 (5) (1993)
Modesto Orozco, William L. Jorgensen, F. Javier Luque
Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules. J. Comput. Chem. 14 (12) (1993)
Carlos Alemán, F. Javier Luque, Modesto Orozco
Suitability of the PM3-derived molecular electrostatic potentials. J. Comput. Chem. 14 (7) (1993)
Modesto Orozco, F. Javier Luque
study of bond stretching: Implications in force-field parametrization for molecular mechanics and dynamics. J. Comput. Chem. 14 (8) (1993)
Modesto Orozco, F. Javier Luque
A practical procedure for the determination of electrostatic charges of large molecules. J. Comput. Aided Mol. Des. 4 (4) (1990)
Modesto Orozco, F. Javier Luque
POEAMS: program for outliers elimination in 'anomalous' multidimensional space. Comput. Appl. Biosci. 5 (3) (1989)
Modesto Orozco, F. Javier Luque
POEMS: program for outliers elimination in multidimensional space. Comput. Appl. Biosci. 4 (3) (1988)