Publications | Computational Biology and Drug Design Group

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Luque, FJ, Curutchet C, Munoz-Muriedas J, Bidon-Chanal A, Soteras I, Morreale A, Gelpi JL, Orozco M. 2003. Continuum solvation models: Dissecting the free energy of solvation. Physical Chemistry Chemical Physics. 5(18):3827-3836. Abstract

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Hernandez, B, Curutchet C, Colominas C, Orozco M, Luque FJ. 2002. Prediction of conformational free energy differences of solutes in solution: An MC-MST study. Molecular Simulation. 28(1-2):153-171. Abstract

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Curutchet, C, Orozco M, Luque FJ, Mennucci B, Tomasi J. 2006. 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. Abstract

Curutchet, C, Salichs A, Barril X, Orozco M, Luque FJ. 2003. Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study. Journal of Computational Chemistry. 24(1):32-45. Abstract