Polarization of the Nucleic Acid Bases in Aqueous Solution

Cramer, C. J.; Truhlar, D. G.
Chem. Phys. Lett. 1992, 198, 74.

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 23-34% by the aqueous-phase relaxation.

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