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Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model.

C. Curutchet, M. Orozco, F. Luque, B. Mennucci, and J. Tomasi. J. Comput. Chem., 27 (15): 1769-1780 (2006)

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F Javier Mendizabal Mugica

Alejandro Luque Estepa

Javier Dreyer

Javier Manero

Javier Jáurequi

Other publications of authors with the same name

Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies.I. Soteras, M. Orozco, and F. Luque. J. Comput. Aided Mol. Des., 24 (4): 281-291 (2010)Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR.T. Ginex, J. Muñoz-Muriedas, E. Herrero, E. Gibert, P. Cozzini, and F. Luque. J. Comput. Chem., 37 (13): 1147-1162 (2016)Fractional description of free energies of solvation.F. Luque, X. Barril, and M. Orozco. J. Comput. Aided Mol. Des., 13 (2): 139-152 (1999)Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model.A. Viayna, S. Pinheiro, C. Curutchet, F. Luque, and W. Zamora. J. Comput. Aided Mol. Des., 35 (7): 803-811 (2021)TuberQ: a Mycobacterium tuberculosis protein druggability database.L. Radusky, L. Defelipe, E. Lanzarotti, F. Luque, X. Barril, M. Marti, and A. Turjanski. Database J. Biol. Databases Curation, (2014)Suitability of density functional methods for calculation of electrostatic properties.R. Soliva, M. Orozco, and F. Luque. J. Comput. Chem., 18 (8): 980-991 (1997)Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model.C. Curutchet, M. Orozco, F. Luque, B. Mennucci, and J. Tomasi. J. Comput. Chem., 27 (15): 1769-1780 (2006)A new scaling procedure to correct semiempirical MEP and MEP-derived properties.C. Alemán, F. Luque, and M. Orozco. J. Comput. Aided Mol. Des., 7 (6): 721-742 (1993)Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits.J. Vázquez, T. Ginex, A. Herrero, C. Morisseau, B. Hammock, and F. Luque. J. Chem. Inf. Model., 63 (10): 3209-3225 (May 2023)Ligand-induced changes in the binding sites of proteins.X. Fradera, X. de la Cruz, C. Silva, J. Gelpí, F. Luque, and M. Orozco. Bioinform., 18 (7): 939-948 (2002)

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Disambiguation of "Luque, F. Javier"