Treating entropy and conformational changes in implicit solvent simulations of small molecules.

@article{Mobley2008TreatingEA,
  title={Treating entropy and conformational changes in implicit solvent simulations of small molecules.},
  author={David L. Mobley and Ken A. Dill and John D. Chodera},
  journal={The journal of physical chemistry. B},
  year={2008},
  volume={112 3},
  pages={938-46}
}
Implicit solvent models are increasingly popular for estimating aqueous solvation (hydration) free energies in molecular simulations and other applications. In many cases, parameters for these models are derived to reproduce experimental values for small molecule hydration free energies. Often, these hydration free energies are computed for a single solute conformation, neglecting solute conformational changes upon solvation. Here, we incorporate these effects using alchemical free energy… CONTINUE READING