AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling

@article{Gallicchio2004AGBNPAA,
  title={AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling},
  author={Emilio Gallicchio and Ronald M. Levy},
  journal={Journal of computational chemistry},
  year={2004},
  volume={25 4},
  pages={479-99}
}
We have developed an implicit solvent effective potential (AGBNP) that is suitable for molecular dynamics simulations and high-resolution modeling. It is based on a novel implementation of the pairwise descreening Generalized Born model for the electrostatic component and a new nonpolar hydration free energy estimator. The nonpolar term consists of an estimator for the solute-solvent van der Waals dispersion energy designed to mimic the continuum solvent solute-solvent van der Waals interaction… CONTINUE READING

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