Polarization of the nucleic acid bases in aqueous solution

Christopher J. Cramer; Donald G. Truhlar

doi:10.1016/0009-2614(92)90051-N

Polarization of the nucleic acid bases in aqueous solution

Christopher J. Cramer, Donald G. Truhlar

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Abstract

We present calculations of the absolute free energy of solvation of five nucleic acid bases and five methylated nucleic acid bases using a recently developed local-field SCF procedure in which the electronic structure and geometry are both optimized in the presence of solvent. The calculated solvation free energies are increased 23%-24% by the aqueous-phase relaxation.

Original language	English (US)
Pages (from-to)	74-80
Number of pages	7
Journal	Chemical Physics Letters
Volume	198
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(92)90051-N
State	Published - Oct 2 1992

Bibliographical note

Funding Information:
The authors are grateful to J. Gao for a preprint of ref. \[ 18 \]. This work was supported in part by the National Science Foundation.

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10.1016/0009-2614(92)90051-N

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title = "Polarization of the nucleic acid bases in aqueous solution",

abstract = "We present calculations of the absolute free energy of solvation of five nucleic acid bases and five methylated nucleic acid bases using a recently developed local-field SCF procedure in which the electronic structure and geometry are both optimized in the presence of solvent. The calculated solvation free energies are increased 23%-24% by the aqueous-phase relaxation.",

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

note = "Funding Information: The authors are grateful to J. Gao for a preprint of ref. \[ 18 \]. This work was supported in part by the National Science Foundation.",

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doi = "10.1016/0009-2614(92)90051-N",

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T1 - Polarization of the nucleic acid bases in aqueous solution

AU - Cramer, Christopher J.

AU - Truhlar, Donald G.

N1 - Funding Information: The authors are grateful to J. Gao for a preprint of ref. \[ 18 \]. This work was supported in part by the National Science Foundation.

PY - 1992/10/2

Y1 - 1992/10/2

N2 - We present calculations of the absolute free energy of solvation of five nucleic acid bases and five methylated nucleic acid bases using a recently developed local-field SCF procedure in which the electronic structure and geometry are both optimized in the presence of solvent. The calculated solvation free energies are increased 23%-24% by the aqueous-phase relaxation.

AB - We present calculations of the absolute free energy of solvation of five nucleic acid bases and five methylated nucleic acid bases using a recently developed local-field SCF procedure in which the electronic structure and geometry are both optimized in the presence of solvent. The calculated solvation free energies are increased 23%-24% by the aqueous-phase relaxation.

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U2 - 10.1016/0009-2614(92)90051-N

DO - 10.1016/0009-2614(92)90051-N

M3 - Article

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EP - 80

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-2

ER -

Polarization of the nucleic acid bases in aqueous solution

Abstract

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