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2020 – today
- 2025
[j52]Renato D. Cunha
, S. Romero-Téllez, Filippo Lipparini, F. Javier Luque, Carles Curutchet:
Extending the MST Model to Large Biomolecular Systems: Parametrization of the ddCOSMO-MST Continuum Solvation Model. J. Comput. Chem. 46(2) (2025)- 2024
- [j51]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): 18 (2024) - [j50]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): 189-204 (2024) - 2023
- [j49]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): 3209-3225 (2023) - 2021
- [j48]Antonio Viayna, Silvana Pinheiro, Carles Curutchet, F. Javier Luque, William J. Zamora:
Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model. J. Comput. Aided Mol. Des. 35(7): 803-811 (2021) - [j47]Vinícius Bonatto, Anwar Shamim, Fernanda dos R. Rocho, Andrei Leitão, F. Javier Luque, Jerônimo Lameira, Carlos Alberto Montanari:
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. J. Chem. Inf. Model. 61(9): 4733-4744 (2021) - 2020
- [j46]William J. Zamora, Silvana Pinheiro, Kilian German, Clara Pérez-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): 443-451 (2020) - [j45]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): 4231-4245 (2020)
2010 – 2019
- 2019
- [j44]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): 441-452 (2019) - [j43]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): 2859-2870 (2019) - 2018
- [j42]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): 1596-1609 (2018) - 2016
- [j41]Dolors Armenteras, Tania Marisol González, Francisco Javier Luque, Denis López, Nelly Rodríguez:
Methodology for Evaluating the Quality of Ecosystem Maps: A Case Study in the Andes. ISPRS Int. J. Geo Inf. 5(8): 144 (2016) - [j40]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): 1147-1162 (2016) - 2015
- [j39]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): 1874-1884 (2015) - 2014
- [j38]Leandro G. Radusky, Lucas A. Defelipe, Esteban Lanzarotti, F. Javier Luque, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski:
TuberQ: a Mycobacterium tuberculosis protein druggability database. Database J. Biol. Databases Curation 2014 (2014) - 2012
- [j37]Xavier Barril, F. Javier Luque:
Molecular simulation methods in drug discovery: a prospective outlook. J. Comput. Aided Mol. Des. 26(1): 81-86 (2012) - 2011
- [j36]Peter Schmidtke, Axel Bidon-Chanal, F. Javier Luque, Xavier Barril:
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories. Bioinform. 27(23): 3276-3285 (2011) - 2010
- [j35]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): 281-291 (2010) - [j34]Constanza Cárdenas, Axel Bidon-Chanal, Pablo Conejeros, Gloria Arenas, Sergio Marshall, F. Javier Luque:
Molecular modeling of class I and II alleles of the major histocompatibility complex in Salmo salar. J. Comput. Aided Mol. Des. 24(12): 1035-1051 (2010) - [c2]Francisco Pedro Luque, Francisco Javier Luque, Carmen Lastres, Asunción Santamaria, Iris Galloso, J. Muria:
Virtual Domotic Systems: a 3D interaction technique to control virtual building devices using residential gateways. IPTA 2010: 489-494
2000 – 2009
- 2009
- [j33]Keith T. Butler, F. Javier Luque, Xavier Barril:
Toward accurate relative energy predictions of the bioactive conformation of drugs. J. Comput. Chem. 30(4): 601-610 (2009) - 2007
- [j32]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): 578-587 (2007) - 2006
- [j31]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): 1769-1780 (2006) - 2005
- [j30]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): 401-419 (2005) - 2004
- [c1]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: 206-207 - 2003
- [j29]Carles Curutchet, Albert Salichs, Xavier Barril, Modesto Orozco, Francisco Javier Luque:
Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study. J. Comput. Chem. 24(1): 32-45 (2003) - [j28]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): 284-297 (2003) - [j27]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): 1263-1275 (2003) - [j26]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): 1610-1623 (2003) - 2002
- [j25]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): 939-948 (2002) - [j24]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): 569-583 (2002) - [j23]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): 554-563 (2002) - 2001
- [j22]Carles Curutchet, Modesto Orozco, F. Javier Luque:
Solvation in octanol: parametrization of the continuum MST model. J. Comput. Chem. 22(11): 1180-1193 (2001) - 2000
- [j21]Begoña Hernández, F. Javier Luque, Modesto Orozco:
Mixed QM/MM molecular electrostatic potentials. J. Comput. Aided Mol. Des. 14(4): 329-339 (2000)
1990 – 1999
- 1999
- [j20]F. Javier Luque, Xavier Barril, Modesto Orozco:
Fractional description of free energies of solvation. J. Comput. Aided Mol. Des. 13(2): 139-152 (1999) - [j19]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): 665-678 (1999) - [j18]Begoña Hernández, F. Javier Luque, Modesto Orozco:
Parametrization of the GMIPp for the study of stacking interactions. J. Comput. Chem. 20(9): 937-946 (1999) - 1998
- [j17]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): 866-881 (1998) - 1997
- [j16]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): 153-162 (1997) - [j15]Robert Soliva, Modesto Orozco, F. Javier Luque:
Suitability of density functional methods for calculation of electrostatic properties. J. Comput. Chem. 18(8): 980-991 (1997) - 1996
- [j14]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): 535-544 (1996) - [j13]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): 806-820 (1996) - 1995
- [j12]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): 563-575 (1995) - 1994
- [j11]Cristóbal Alhambra, Francisco Javier Luque, Modesto Orozco:
Comparison of NDDO and Quasi-Ab Initio Approaches to Compute Semiempirical Molecular Electrostatic Potentials. J. Comput. Chem. 15(1): 12-22 (1994) - [j10]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): 446-454 (1994) - [j9]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): 847-857 (1994) - 1993
- [j8]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): 721-742 (1993) - [j7]Modesto Orozco, F. Javier Luque:
Molecular interaction potential: A new tool for the theoretical study of molecular reactivity. J. Comput. Chem. 14(5): 587-602 (1993) - [j6]Carlos Alemán, F. Javier Luque, Modesto Orozco:
Suitability of the PM3-derived molecular electrostatic potentials. J. Comput. Chem. 14(7): 799-808 (1993) - [j5]Modesto Orozco, F. Javier Luque:
Ab initio study of bond stretching: Implications in force-field parametrization for molecular mechanics and dynamics. J. Comput. Chem. 14(8): 881-894 (1993) - [j4]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): 1498-1503 (1993) - 1990
- [j3]Modesto Orozco, F. Javier Luque:
A practical procedure for the determination of electrostatic charges of large molecules. J. Comput. Aided Mol. Des. 4(4): 411-426 (1990)
1980 – 1989
- 1989
- [j2]Modesto Orozco, F. Javier Luque:
POEAMS: program for outliers elimination in 'anomalous' multidimensional space. Comput. Appl. Biosci. 5(3): 241-242 (1989) - 1988
- [j1]Modesto Orozco, F. Javier Luque:
POEMS: program for outliers elimination in multidimensional space. Comput. Appl. Biosci. 4(3): 381-385 (1988)
Coauthor Index
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