2009 |
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) |