F. Javier Luque

Francisco Javier Luque

	2012
32		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
31		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
30		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)
29		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)
	2009
28		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		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		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		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		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)
22		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		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		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		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		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		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		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		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		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		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		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		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		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)

Coauthor Index

1	Carlos Alemán	[3] [9]
2	Cristóbal Alhambra	[6]
3	Gloria Arenas	[30]
4	Margarida Bachs	[4] [5] [7] [9]
5	Xavier Barril	[13] [19] [24] [27] [28] [31] [32]
6	Axel Bidon-Chanal	[30] [31]
7	Josep Maria Bofill	[23]
8	Keith T. Butler	[28]
9	Constanza Cárdenas	[30]
10	Carles Colominas	[15]
11	Pablo Conejeros	[30]
12	Christopher J. Cramer	[21]
13	Xavier de la Cruz	[20] [25]
14	Carles Curutchet	[17] [21] [23] [24] [26]
15	Flavio Forti	[27]
16	Xavier Fradera	[20]
17	Josep Lluis Gelpí	[20] [22] [25]
18	Begoña Hernández	[8] [10] [14] [16] [19] [23]
19	M. López	[18]
20	Sergio Marshall	[30]
21	Benedetta Mennucci	[26]
22	Tim Meyer	[25]
23	Antonio Morreale	[22] [25]
24	J. Muñoz	[19]
25	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] [29]
26	Daniel Rinaldi	[21]
27	Manuel F. Ruiz-López	[21]
28	Albert Salichs	[18] [24]
29	Peter Schmidtke	[31]
30	V. Segarra	[18]
31	Carlos H. T. P. Silva	[20]
32	Robert Soliva	[11]
33	Ignacio Soteras	[29]
34	Jacopo Tomasi	[26]
35	Donald G. Truhlar	[21]

Last update Sun Jun 3 16:06:10 2012 CET by the DBLP Team — Data released under the ODC-BY 1.0 license — See also our legal information page