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) |
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Pages (from-to) | 74-80 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 198 |
Issue number | 1-2 |
DOIs | |
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.