Abstract
Self consistent reaction field (SCRF) methods have been largely used to examine solvent effects in chemical interactions. These methods’ are designed to determine solvation free energy, which is the reversible work necessary to transfer a molecule from gas phase to solution (considering the same reference states, typically 1M). In SCRF methods such a work is computed (see Eq. 1) as the addition of three elemental contributions: i) the work necessary to build up the solute cavity in the solvent (cavitation term), ii) the work needed to generate the uncharged solute in the pre-formed cavity (van der Waals term), and iii) the work spent in generating the solute charge distribution in solution (the electrostatic term).
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Orozco, M., Colominas, C., Barril, X., Luque, F.J. (2000). On the Use of SCRF Methods in Drug Design Studies. In: Gundertofte, K., Jørgensen, F.S. (eds) Molecular Modeling and Prediction of Bioactivity. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4141-7_14
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DOI: https://doi.org/10.1007/978-1-4615-4141-7_14
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