Polarization of the nucleic acid bases in aqueous solution

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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 languageEnglish (US)
Pages (from-to)74-80
Number of pages7
JournalChemical Physics Letters
Volume198
Issue number1-2
DOIs
StatePublished - 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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