Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies.

@article{Almlf2007ImprovingTA,
  title={Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies.},
  author={Martin Alml{\"o}f and Jens Carlsson and Johan {\AA}qvist},
  journal={Journal of chemical theory and computation},
  year={2007},
  volume={3 6},
  pages={2162-75}
}
A linear response method for estimating the free energy of solvation is presented and validated using explicit solvent molecular dynamics, thermodynamic perturbation calculations, and experimental data. The electrostatic contribution to the solvation free energy is calculated using a linear response estimate, which is obtained by comparison to the free energy calculated using thermodynamic perturbation. Systematic deviations from the value of (1)/2 in the potential energy scaling factor are… CONTINUE READING