1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies.

  title={1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies.},
  author={Nuno M. Garrido and Ant{\'o}nio J. Queimada and Miguel Jorge and Eug{\'e}nia Almeida Macedo and Ioannis G. Economou},
  journal={Journal of chemical theory and computation},
  volume={5 9},
The 1-octanol/water partition coefficient is an important thermodynamic variable usually employed to understand and quantify the partitioning of solutes between aqueous and organic phases. It finds widespread use in many empirical correlations to evaluate the environmental fate of pollutants as well as in the design of pharmaceuticals. The experimental evaluation of 1-octanol/water partition coefficients is an expensive and time-consuming procedure, and thus, theoretical estimation methods are… CONTINUE READING
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