Pairwise solute descreening of solute charges from a dielectric medium

Gregory D. Hawkins; Christopher J. Cramer; Donald G. Truhlar

doi:10.1016/0009-2614(95)01082-K

Pairwise solute descreening of solute charges from a dielectric medium

Gregory D. Hawkins, Christopher J. Cramer, Donald G. Truhlar

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Abstract

We present an algorithm for incorporating a pairwise descreening approximation into the calculation of the electrostatic component of the polarization free energy of solvation within the generalized Born approximation. The method was tested on a set of 139 molecules containing H, C, O, and N. The complexity of the descreening calculation is greatly simplified by the pairwise approximation; nevertheless, using the pairwise descreening method to parameterize a new version of a previous generalized Born solvation model, we found that the rms error relative to experiment increased by only 0.2 kcal/mol.

Original language	English (US)
Pages (from-to)	122-129
Number of pages	8
Journal	Chemical Physics Letters
Volume	246
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(95)01082-K
State	Published - Nov 17 1995

Bibliographical note

Funding Information:
The authorsa re gratefult o Candee C. Chambers for assistancew ith the calculationsT. his work was supportedin part by the National Science Foundation.

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title = "Pairwise solute descreening of solute charges from a dielectric medium",

abstract = "We present an algorithm for incorporating a pairwise descreening approximation into the calculation of the electrostatic component of the polarization free energy of solvation within the generalized Born approximation. The method was tested on a set of 139 molecules containing H, C, O, and N. The complexity of the descreening calculation is greatly simplified by the pairwise approximation; nevertheless, using the pairwise descreening method to parameterize a new version of a previous generalized Born solvation model, we found that the rms error relative to experiment increased by only 0.2 kcal/mol.",

author = "Hawkins, {Gregory D.} and Cramer, {Christopher J.} and Truhlar, {Donald G.}",

note = "Funding Information: The authorsa re gratefult o Candee C. Chambers for assistancew ith the calculationsT. his work was supportedin part by the National Science Foundation.",

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AU - Hawkins, Gregory D.

AU - Cramer, Christopher J.

AU - Truhlar, Donald G.

N1 - Funding Information: The authorsa re gratefult o Candee C. Chambers for assistancew ith the calculationsT. his work was supportedin part by the National Science Foundation.

PY - 1995/11/17

Y1 - 1995/11/17

N2 - We present an algorithm for incorporating a pairwise descreening approximation into the calculation of the electrostatic component of the polarization free energy of solvation within the generalized Born approximation. The method was tested on a set of 139 molecules containing H, C, O, and N. The complexity of the descreening calculation is greatly simplified by the pairwise approximation; nevertheless, using the pairwise descreening method to parameterize a new version of a previous generalized Born solvation model, we found that the rms error relative to experiment increased by only 0.2 kcal/mol.

AB - We present an algorithm for incorporating a pairwise descreening approximation into the calculation of the electrostatic component of the polarization free energy of solvation within the generalized Born approximation. The method was tested on a set of 139 molecules containing H, C, O, and N. The complexity of the descreening calculation is greatly simplified by the pairwise approximation; nevertheless, using the pairwise descreening method to parameterize a new version of a previous generalized Born solvation model, we found that the rms error relative to experiment increased by only 0.2 kcal/mol.

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SP - 122

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JO - Chemical Physics Letters

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IS - 1-2

ER -

Pairwise solute descreening of solute charges from a dielectric medium

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