Quasi-chemical theory and implicit solvent models for simulations

@article{Pratt1999QuasichemicalTA,
  title={Quasi-chemical theory and implicit solvent models for simulations},
  author={Lawrence R Pratt and Susan L B Rempe},
  journal={arXiv: Chemical Physics},
  year={1999},
  volume={492},
  pages={172-201}
}
A statistical thermodynamic development is given of a new implicit solvent model that avoids the traditional system size limitations of computer simulation of macromolecular solutions with periodic boundary conditions. This implicit solvent model is based upon the quasi-chemical approach, distinct from the common integral equation trunk of the theory of liquid solutions. The idea is geometrically to define molecular-scale regions attached to the solute macromolecule of interest. It is then… 

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