@article{4fe1eab1a3a64be4a99047f02b047b8e,
title = "Theoretical determination of the solvation free energy in water and chloroform of the nucleic acid bases",
abstract = "The free energy of solvation in H2O and CHCl3 of the N-methyl derivatives of the five nucleic acid bases has been determined from self-consistent reaction field (SCRF) calculations and free energy perturbation (FEP) simulations. Theoretical estimates of the respective water/chloroform partition coefficients (log P) were determined from the solvation free energies in the two solvents. Comparison of the results with experimental data suggests a reliable estimation of the free energies of solvation for the nucleic acid bases.",
keywords = "Hydration free-energies, Mst-scrf calculations, Aqueous-solution, Electrostatic interaction, Partition-coefficients, Neutral molecules, Nucleotide bases, Continuum model, Organic solutes, Solvent",
author = "Modesto Orozco and Carles Colominas and Luque, {Francisco J.}",
note = "Funding Information: modified to perform this work, and to Dr. W.L. Jorgensen for a copy of BOSS3.4 computer program. This work was supported by the Centre de Super-computaci6 de Catalunya (CESCA, Mol. Recog. Project) and by the Spanish DGICYT (PB93-0779 and PB94-0940). We thank R. Rycroft for helpful assistance in the preparation of the manuscript.",
year = "1996",
month = sep,
day = "1",
doi = "10.1016/0301-0104(96)00112-7",
language = "English",
volume = "209",
pages = "19--29",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier B.V.",
number = "1",
}