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.
Bibliographical noteFunding 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.