Francisco Javier Luque
List of publications from the DBLP Bibliography Server - FAQ
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 | 2012 | |
|---|---|---|
| j31 |      | Xavier Barril, F. Javier Luque: Molecular simulation methods in drug discovery: a prospective outlook. Journal of Computer-Aided Molecular Design 26(1): 81-86 (2012) |
| 2011 | ||
| j30 | | Peter Schmidtke, Axel Bidon-Chanal, F. Javier Luque, Xavier Barril: MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories. Bioinformatics 27(23): 3276-3285 (2011) |
| 2010 | ||
| j29 | | 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. Journal of Computer-Aided Molecular Design 24(4): 281-291 (2010) |
| j28 | | 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. Journal of Computer-Aided Molecular Design 24(12): 1035-1051 (2010) |
| 2009 | ||
| j27 | | Keith T. Butler, F. Javier Luque, Xavier Barril: Toward accurate relative energy predictions of the bioactive conformation of drugs. Journal of Computational Chemistry 30(4): 601-610 (2009) |
| 2007 | ||
| j26 | | Flavio Forti, Xavier Barril, F. Javier Luque, Modesto Orozco: Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonian. Journal of Computational Chemistry 29(4): 578-587 (2007) |
| 2006 | ||
| j25 | | 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. Journal of Computational Chemistry 27(15): 1769-1780 (2006) |
| 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 | ||
| j24 | | 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. Journal of Computational Chemistry 24(1): 32-45 (2003) |
| j23 | | 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. Journal of Computational Chemistry 24(3): 284-297 (2003) |
| j22 | | 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. Journal of Computational Chemistry 24(10): 1263-1275 (2003) |
| j21 | | Antonio Morreale, Josep Lluis Gelpí, F. Javier Luque, Modesto Orozco: Continuum and discrete calculation of fractional contributions to solvation free energy. Journal of Computational Chemistry 24(13): 1610-1623 (2003) |
| 2002 | ||
| j20 | | Xavier Fradera, Xavier de la Cruz, Carlos H. T. P. Silva, Josep Lluis Gelpí, F. Javier Luque, Modesto Orozco: Ligand-induced changes in the binding sites of proteins. Bioinformatics 18(7): 939-948 (2002) |
| j19 | | Albert Salichs, M. López, V. Segarra, Modesto Orozco, F. Javier Luque: Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study. Journal of Computer-Aided Molecular Design 16(8-9): 569-583 (2002) |
| j18 | | J. Muñoz, Xavier Barril, Begoña Hernández, Modesto Orozco, F. Javier Luque: Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index. Journal of Computational Chemistry 23(5): 554-563 (2002) |
| 2001 | ||
| j17 | | Carles Curutchet, Modesto Orozco, F. Javier Luque: Solvation in octanol: parametrization of the continuum MST model. Journal of Computational Chemistry 22(11): 1180-1193 (2001) |
| 2000 | ||
| j16 | | Begoña Hernández, F. Javier Luque, Modesto Orozco: Mixed QM/MM molecular electrostatic potentials. Journal of Computer-Aided Molecular Design 14(4): 329-339 (2000) |
| 1999 | ||
| j15 | | F. Javier Luque, Xavier Barril, Modesto Orozco: Fractional description of free energies of solvation. Journal of Computer-Aided Molecular Design 13(2): 139-152 (1999) |
| j14 | | Carles Colominas, F. Javier Luque, Modesto Orozco: Monte Carlo-MST: New strategy for representation of solvent configurational space in solution. Journal of Computational Chemistry 20(7): 665-678 (1999) |
| j13 | | Begoña Hernández, F. Javier Luque, Modesto Orozco: Parametrization of the GMIPp for the study of stacking interactions. Journal of Computational Chemistry 20(9): 937-946 (1999) |
| 1998 | ||
| j12 | | F. Javier Luque, Modesto Orozco: Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations. Journal of Computational Chemistry 19(8): 866-881 (1998) |
| 1997 | ||
| j11 | | Begoña Hernández, Modesto Orozco, F. Javier Luque: Role of the tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase. Journal of Computer-Aided Molecular Design 11(2): 153-162 (1997) |
| j10 | | Robert Soliva, Modesto Orozco, F. Javier Luque: Suitability of density functional methods for calculation of electrostatic properties. Journal of Computational Chemistry 18(8): 980-991 (1997) |
| 1996 | ||
| j9 | | Begoña Hernández, Modesto Orozco, F. Javier Luque: Tautomerism of xanthine and alloxanthine: A model for substrate recognition by xanthine oxidase. Journal of Computer-Aided Molecular Design 10(6): 535-544 (1996) |
| j8 | | 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. Journal of Computational Chemistry 17(7): 806-820 (1996) |
| 1995 | ||
| j7 | | Modesto Orozco, Margarida Bachs, F. Javier Luque: Development of Optimized MST/SCRF Methods for Semiempirical Calculations: The MNDO and PM3 Hamilitonians. Journal of Computational Chemistry 16(5): 563-575 (1995) |
| 1994 | ||
| j6 | | Cristóbal Alhambra, Francisco Javier Luque, Modesto Orozco: Comparison of NDDO and Quasi-Ab Initio Approaches to Compute Semiempirical Molecular Electrostatic Potentials. Journal of Computational Chemistry 15(1): 12-22 (1994) |
| j5 | | 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. Journal of Computational Chemistry 15(4): 446-454 (1994) |
| j4 | | F. Javier Luque, Margarida Bachs, Modesto Orozco: An Optimized AM1/MST Method for the MST-SCRF Representation of Solvated Systems. Journal of Computational Chemistry 15(8): 847-857 (1994) |
| 1993 | ||
| j3 | | Carlos Alemán, F. Javier Luque, Modesto Orozco: A new scaling procedure to correct semiempirical MEP and MEP-derived properties. Journal of Computer-Aided Molecular Design 7(6): 721-742 (1993) |
| 1989 | ||
| j2 | | Modesto Orozco, F. Javier Luque: POEAMS: program for outliers elimination in 'anomalous' multidimensional space. Computer Applications in the Biosciences 5(3): 241-242 (1989) |
| 1988 | ||
| j1 | | Modesto Orozco, F. Javier Luque: POEMS: program for outliers elimination in multidimensional space. Computer Applications in the Biosciences 4(3): 381-385 (1988) |
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