F. Javier Luque

50 papers Journal 49Unranked 1

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO-MST Continuum Solvation Model. J. Comput. Chem. Renato D. Cunha, S. Romero-Téllez, Filippo Lipparini, F. Javier Luque, Carles Curutchet
2025	J	`jnl`	Synthon-Based Strategies Exploiting Molecular Similarity and Protein-Ligand Interactions for Efficient Screening of Ultra-Large Chemical Libraries. J. Chem. Inf. Model. Brian Medel-Lacruz, Albert Herrero, Fernando Martín, Enric Herrero, F. Javier Luque, Javier Vázquez
2024	J	`jnl`	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. Aitor Valdivia, F. Javier Luque, Salomé Llabrés
2024	J	`jnl`	On the relevance of query definition in the performance of 3D ligand-based virtual screening. J. Comput. Aided Mol. Des. Javier Vázquez, Ricardo García, Paula Llinares, F. Javier Luque, Enric Herrero
2023	J	`jnl`	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. Javier Vázquez, Tiziana Ginex, Albert Herrero, Christophe Morisseau, Bruce D. Hammock, F. Javier Luque
2021	J	`jnl`	Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. J. Chem. Inf. Model. Vinícius Bonatto, Anwar Shamim, Fernanda dos R. Rocho, Andrei Leitão, F. Javier Luque, Jerônimo Lameira, Carlos Alberto Montanari
2021	J	`jnl`	Prediction of n-octanol/water partition coefficients and acidity constants (pK J. Comput. Aided Mol. Des. Antonio Viayna, Silvana Pinheiro, Carles Curutchet, F. Javier Luque, William J. Zamora
2020	J	`jnl`	Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening. J. Chem. Inf. Model. Javier Vázquez, Alessandro Deplano, Albert Herrero, Enric Gibert, Enric Herrero, F. Javier Luque
2020	J	`jnl`	Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations. J. Comput. Aided Mol. Des. William J. Zamora, Silvana Pinheiro, Kilian German, Clara Pérez-Ràfols, Carles Curutchet, F. Javier Luque
2019	J	`jnl`	Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations. J. Chem. Inf. Model. Laia Julió Plana, Alejandro D. Nadra, Dario A. Estrin, F. Javier Luque, Luciana Capece
2019	J	`jnl`	Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity. J. Chem. Inf. Model. Elnaz Aledavood, Gleiciane Moraes, Jerônimo Lameira, Ana Castro, F. Javier Luque, Carolina Estarellas
2018	J	`jnl`	Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen. J. Chem. Inf. Model. Javier Vázquez, Alessandro Deplano, Albert Herrero, Tiziana Ginex, Enric Gibert, Obdulia Rabal, Julen Oyarzabal, Enric Herrero, F. Javier Luque
2016	J	`jnl`	Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR. J. Comput. Chem. Tiziana Ginex, Jordi Muñoz-Muriedas, Enric Herrero, Enric Gibert, Pietro Cozzini, F. Javier Luque
2015	J	`jnl`	Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields. J. Comput. Chem. Marie Zgarbová, Andreana M. Rosnik, F. Javier Luque, Carles Curutchet, Petr Jurecka
2014	J	`jnl`	TuberQ: a Database J. Biol. Databases Curation Leandro G. Radusky, Lucas A. Defelipe, Esteban Lanzarotti, F. Javier Luque, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski
2012	J	`jnl`	Molecular simulation methods in drug discovery: a prospective outlook. J. Comput. Aided Mol. Des. Xavier Barril, F. Javier Luque
2011	J	`jnl`	MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories. Bioinform. Peter Schmidtke, Axel Bidon-Chanal, F. Javier Luque, Xavier Barril
2010	J	`jnl`	Molecular modeling of class I and II alleles of the major histocompatibility complex in J. Comput. Aided Mol. Des. Constanza Cárdenas, Axel Bidon-Chanal, Pablo Conejeros, Gloria Arenas, Sergio Marshall, F. Javier Luque
2010	J	`jnl`	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. Ignacio Soteras, Modesto Orozco, F. Javier Luque
2009	J	`jnl`	Toward accurate relative energy predictions of the bioactive conformation of drugs. J. Comput. Chem. Keith T. Butler, F. Javier Luque, Xavier Barril
2007	J	`jnl`	Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian. J. Comput. Chem. Flavio Forti, Xavier Barril, F. Javier Luque, Modesto Orozco
2006	J	`jnl`	Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model. J. Comput. Chem. Carles Curutchet, Modesto Orozco, F. Javier Luque, Benedetta Mennucci, Jacopo Tomasi
2005	J	`jnl`	Hydrophobic Molecular Similarity from MST Fractional Contributions to the Octanol/water Partition Coefficient. J. Comput. Aided Mol. Des. Jordi Muñoz-Muriedas, Samantha Perspicace, Nuria Bech, Salvatore Guccione, Modesto Orozco, F. Javier Luque
2004	—	`conf`	Hydration Free Energy in Macromolecules. Spanish Bioinformatics Conference Antonio Morreale, Xavier de la Cruz, Tim Meyer, Josep Lluís Gelpí, F. Javier Luque, Modesto Orozco
2003	J	`jnl`	Continuum and discrete calculation of fractional contributions to solvation free energy. J. Comput. Chem. Antonio Morreale, Josep Lluís Gelpí, F. Javier Luque, Modesto Orozco
2003	J	`jnl`	Electrostatic component of solvation: Comparison of SCRF continuum models. J. Comput. Chem. Carles Curutchet, Christopher J. Cramer, Donald G. Truhlar, Manuel F. Ruiz-López, Daniel Rinaldi, Modesto Orozco, F. Javier Luque
2003	J	`jnl`	Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations. J. Comput. Chem. Carles Curutchet, Josep Maria Bofill, Begoña Hernández, Modesto Orozco, F. Javier Luque
2002	J	`jnl`	Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study. J. Comput. Aided Mol. Des. Albert Salichs, M. López, V. Segarra, Modesto Orozco, F. Javier Luque
2002	J	`jnl`	Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index. J. Comput. Chem. Jordi Muñoz, Xavier Barril, Begoña Hernández, Modesto Orozco, F. Javier Luque
2002	J	`jnl`	Ligand-induced changes in the binding sites of proteins. Bioinform. Xavier Fradera, Xavier de la Cruz, Carlos H. Tomich P. Silva, Josep Lluís Gelpí, F. Javier Luque, Modesto Orozco
2001	J	`jnl`	Solvation in octanol: parametrization of the continuum MST model. J. Comput. Chem. Carles Curutchet, Modesto Orozco, F. Javier Luque
2000	J	`jnl`	Mixed QM/MM molecular electrostatic potentials. J. Comput. Aided Mol. Des. Begoña Hernández, F. Javier Luque, Modesto Orozco
1999	J	`jnl`	Fractional description of free energies of solvation. J. Comput. Aided Mol. Des. F. Javier Luque, Xavier Barril, Modesto Orozco
1999	J	`jnl`	Monte Carlo-MST: New strategy for representation of solvent configurational space in solution. J. Comput. Chem. Carles Colominas, F. Javier Luque, Modesto Orozco
1999	J	`jnl`	Parametrization of the GMIPp for the study of stacking interactions. J. Comput. Chem. Begoña Hernández, F. Javier Luque, Modesto Orozco
1998	J	`jnl`	Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations. J. Comput. Chem. F. Javier Luque, Modesto Orozco
1997	J	`jnl`	Role of the tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase. J. Comput. Aided Mol. Des. Begoña Hernández, Modesto Orozco, F. Javier Luque
1997	J	`jnl`	Suitability of density functional methods for calculation of electrostatic properties. J. Comput. Chem. Robert Soliva, Modesto Orozco, F. Javier Luque
1996	J	`jnl`	Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl4. J. Comput. Chem. F. Javier Luque, Margarida Bachs, Carlos Alemán, Modesto Orozco
1996	J	`jnl`	Tautomerism of xanthine and alloxanthine: A model for substrate recognition by xanthine oxidase. J. Comput. Aided Mol. Des. Begoña Hernández, Modesto Orozco, F. Javier Luque
1995	J	`jnl`	Development of Optimized MST/SCRF Methods for Semiempirical Calculations: The MNDO and PM3 Hamilitonians. J. Comput. Chem. Modesto Orozco, Margarida Bachs, F. Javier Luque
1994	J	`jnl`	An Optimized AM1/MST Method for the MST-SCRF Representation of Solvated Systems. J. Comput. Chem. F. Javier Luque, Margarida Bachs, Modesto Orozco
1994	J	`jnl`	Optimization of Solute Cavities and van der Waals Parameters in Ab Initio MST-SCRF Calculations of Neutral Molecules. J. Comput. Chem. Margarida Bachs, F. Javier Luque, Modesto Orozco
1993	J	`jnl`	A new scaling procedure to correct semiempirical MEP and MEP-derived properties. J. Comput. Aided Mol. Des. Carlos Alemán, F. Javier Luque, Modesto Orozco
1993	J	`jnl`	Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules. J. Comput. Chem. Modesto Orozco, William L. Jorgensen, F. Javier Luque
1993	J	`jnl`	Molecular interaction potential: A new tool for the theoretical study of molecular reactivity. J. Comput. Chem. Modesto Orozco, F. Javier Luque
1993	J	`jnl`	Suitability of the PM3-derived molecular electrostatic potentials. J. Comput. Chem. Carlos Alemán, F. Javier Luque, Modesto Orozco
1990	J	`jnl`	A practical procedure for the determination of electrostatic charges of large molecules. J. Comput. Aided Mol. Des. Modesto Orozco, F. Javier Luque
1989	J	`jnl`	POEAMS: program for outliers elimination in 'anomalous' multidimensional space. Comput. Appl. Biosci. Modesto Orozco, F. Javier Luque
1988	J	`jnl`	POEMS: program for outliers elimination in multidimensional space. Comput. Appl. Biosci. Modesto Orozco, F. Javier Luque