Francisco Javier Luque
List of publications from the DBLP Bibliography Server - FAQ
2009 | ||
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28 | EE | 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 | ||
27 | EE | 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 | ||
26 | EE | 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 | ||
25 | 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 | ||
24 | EE | 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) |
23 | EE | Carles Curutchet, Josep María 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) |
22 | EE | 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) |
21 | EE | 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) |
2002 | ||
20 | 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) | |
19 | EE | 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) |
18 | EE | 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) |
2001 | ||
17 | EE | 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 | ||
16 | EE | 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 | ||
15 | EE | 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) |
14 | EE | 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) |
13 | EE | 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) |
1998 | ||
12 | EE | 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 | ||
11 | EE | 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) |
10 | EE | 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) |
1996 | ||
9 | EE | 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) |
8 | 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) | |
1995 | ||
7 | 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 | ||
6 | 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) | |
5 | 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) | |
4 | 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 | ||
3 | 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 | ||
2 | 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 | ||
1 | Modesto Orozco, F. Javier Luque: POEMS: program for outliers elimination in multidimensional space. Computer Applications in the Biosciences 4(3): 381-385 (1988) |
1 | Carlos Alemán | [3] [9] |
2 | Cristóbal Alhambra | [6] |
3 | Margarida Bachs | [4] [5] [7] [9] |
4 | Xavier Barril | [13] [19] [24] [27] [28] |
5 | Josep María Bofill | [23] |
6 | Keith T. Butler | [28] |
7 | Carles Colominas | [15] |
8 | Christopher J. Cramer | [21] |
9 | Xavier de la Cruz | [20] [25] |
10 | Carles Curutchet | [17] [21] [23] [24] [26] |
11 | Flavio Forti | [27] |
12 | Xavier Fradera | [20] |
13 | Josep Lluis Gelpí | [20] [22] [25] |
14 | Begoña Hernández | [8] [10] [14] [16] [19] [23] |
15 | M. López | [18] |
16 | Benedetta Mennucci | [26] |
17 | Tim Meyer | [25] |
18 | Antonio Morreale | [22] [25] |
19 | J. Muñoz | [19] |
20 | Modesto Orozco | [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] |
21 | Daniel Rinaldi | [21] |
22 | Manuel F. Ruiz-López | [21] |
23 | Albert Salichs | [18] [24] |
24 | V. Segarra | [18] |
25 | Carlos H. T. P. Silva | [20] |
26 | Robert Soliva | [11] |
27 | Jacopo Tomasi | [26] |
28 | Donald G. Truhlar | [21] |