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A multilayered approach to approximating solute polarization

✍ Scribed by Richard I. Maurer; Christopher A. Reynolds

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
69 KB
Volume
25
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

A hybrid multilayered "ONIOM"-type approach to solvation is presented in which the basic free energy of hydration is taken from the Poisson Boltzmann method and the contribution to the solute polarization is taken from a quantum mechanical implementation of the Born method. The method has been tested on the 52 neutral molecules used in the AM1-SM2 parameterization, and the polarized continuum method is taken as the standard by which the results are assessed. Regression analysis shows that the method gives a small improvement over the standard Poisson Boltzmann method or a dramatic improvement over the Born method. The system presented here represents one of the more straightforward applications of the multilayered approach to solvation, but other more sophisticated approaches are discussed.

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