Dynamical Fluctuating Charge Force Fields : The Aqueous Solvation of Amides

@inproceedings{Rick1997DynamicalFC,
  title={Dynamical Fluctuating Charge Force Fields : The Aqueous Solvation of Amides},
  author={Steven W. Rick and Bruce J. Berne},
  year={1997}
}
The fluctuating charge (FQ) force field, a polarizable potential model in which point charges on atomic sites fluctuate in response to the environment, is applied to the aqueous solvation of acetamide and transandcisN-methylacetamide (NMA). Two parameters are assigned to each kind of atom, corresponding to an electronegativity and a hardness. The FQ model accurately reproduces both the gas-phase and aqueous-phase charge distributions of these molecules and is therefore effective in treating the… CONTINUE READING
12 Citations
0 References
Similar Papers

Citations

Publications citing this paper.
Showing 1-10 of 12 extracted citations

Similar Papers

Loading similar papers…