F. Javier Luque
Orcid: 0000-0002-8049-3567
According to our database1,
F. Javier Luque
authored at least 53 papers
between 1988 and 2024.
Collaborative distances:
Collaborative distances:
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Bibliography
2024
On the relevance of query definition in the performance of 3D ligand-based virtual screening.
J. Comput. Aided Mol. Des., December, 2024
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., January, 2024
2023
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., May, 2023
2021
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations.
J. Chem. Inf. Model., 2021
Prediction of n-octanol/water partition coefficients and acidity constants (pK<sub>a</sub>) in the SAMPL7 blind challenge with the IEFPCM-MST model.
J. Comput. Aided Mol. Des., 2021
2020
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening.
J. Chem. Inf. Model., 2020
Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.
J. Comput. Aided Mol. Des., 2020
2019
Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2019
Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity.
J. Chem. Inf. Model., 2019
2018
Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen.
J. Chem. Inf. Model., 2018
2016
Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR.
J. Comput. Chem., 2016
ISPRS Int. J. Geo Inf., 2016
2015
Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields.
J. Comput. Chem., 2015
2014
Database J. Biol. Databases Curation, 2014
2012
J. Comput. Aided Mol. Des., 2012
2011
MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories.
Bioinform., 2011
2010
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., 2010
Molecular modeling of class I and II alleles of the major histocompatibility complex in <i>Salmo salar</i>.
J. Comput. Aided Mol. Des., 2010
Virtual Domotic Systems: a 3D interaction technique to control virtual building devices using residential gateways.
Proceedings of the 2nd International Conference on Image Processing Theory Tools and Applications, 2010
2009
J. Comput. Chem., 2009
2007
J. Comput. Chem., 2007
2006
Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model.
J. Comput. Chem., 2006
2005
Hydrophobic Molecular Similarity from MST Fractional Contributions to the Octanol/water Partition Coefficient.
J. Comput. Aided Mol. Des., 2005
2004
Hydration Free Energy in Macromolecules.
Proceedings of the 5th Annual Spanish Bioinformatics Conference, Barcelona, Catalonia, 2004
2003
Continuum and discrete calculation of fractional contributions to solvation free energy.
J. Comput. Chem., 2003
Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study.
J. Comput. Chem., 2003
J. Comput. Chem., 2003
Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations.
J. Comput. Chem., 2003
2002
J. Comput. Chem., 2002
J. Comput. Aided Mol. Des., 2002
2001
J. Comput. Chem., 2001
2000
1999
J. Comput. Chem., 1999
Monte Carlo-MST: New strategy for representation of solvent configurational space in solution.
J. Comput. Chem., 1999
J. Comput. Aided Mol. Des., 1999
1998
Polarization effects in generalized molecular interaction potential: New Hamiltonian for reactivity studies and mixed QM/MM calculations.
J. Comput. Chem., 1998
1997
Suitability of density functional methods for calculation of electrostatic properties.
J. Comput. Chem., 1997
Role of the tautomerism of 2-azaadenine and 2-azahypoxanthine in substrate recognition by xanthine oxidase.
J. Comput. Aided Mol. Des., 1997
1996
Extension of MST/SCRF method to organic solvents: Ab initio and semiempirical parametrization for neutral solutes in CCl4.
J. Comput. Chem., 1996
Tautomerism of xanthine and alloxanthine: A model for substrate recognition by xanthine oxidase.
J. Comput. Aided Mol. Des., 1996
1995
Development of Optimized MST/SCRF Methods for Semiempirical Calculations: The MNDO and PM3 Hamilitonians.
J. Comput. Chem., 1995
1994
J. Comput. Chem., 1994
Optimization of Solute Cavities and van der Waals Parameters in Ab Initio MST-SCRF Calculations of Neutral Molecules.
J. Comput. Chem., 1994
Comparison of NDDO and Quasi-Ab Initio Approaches to Compute Semiempirical Molecular Electrostatic Potentials.
J. Comput. Chem., 1994
1993
<i>Ab initio</i> study of bond stretching: Implications in force-field parametrization for molecular mechanics and dynamics.
J. Comput. Chem., 1993
Molecular interaction potential: A new tool for the theoretical study of molecular reactivity.
J. Comput. Chem., 1993
Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules.
J. Comput. Chem., 1993
J. Comput. Chem., 1993
J. Comput. Aided Mol. Des., 1993
1990
A practical procedure for the determination of electrostatic charges of large molecules.
J. Comput. Aided Mol. Des., 1990
1989
Comput. Appl. Biosci., 1989
1988
Comput. Appl. Biosci., 1988