# 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…

## 46 Citations

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The thermodynamic analysis interconnecting these two approaches shows that they are closely consistent with each other, providing support for both approaches.

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- ChemistryThe Journal of chemical physics
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Using the Perdew-Burke-Ernzerhof functional, adapting methods developed for classical force field applications, and with consistent assumptions about surface potential contributions, absolute AIMD hydration free energies (DeltaG(hyd)) are obtained within a few kcal/mol of Tissandier et al.'s experimental values augmented with the SPC/E water model phi predictions.

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