Group contributions to the solvation free energy from MST continuum calculations
AUTOR(ES)
Soteras, Ignacio, Morreale, Antonio, López, José María, Orozco, Modesto, Luque, F. Javier
FONTE
Brazilian Journal of Physics
DATA DE PUBLICAÇÃO
2004-03
RESUMO
Group contributions to the free energy of solvation in water and octanol as well as to the octanol/water partition coefficient have been determined from Miertus-Scrocco-Tomasi continuum calculations. Particular attention is paid to the influence exerted by the procedure used to carry out the charge normalization in the MST model, as well as to the formalism of the partitioning scheme. A good agreement is found between the group contributions calculated by using different charge normalization and partitioning schemes in a series of structurally related drug-like molecule. Finally, the transferability of the group contributions determined for common chemical fragments along the series of molecules is discussed.
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