TY - JOUR
T1 - Polarization of the nucleic acid bases in aqueous solution
AU - Cramer, Christopher J.
AU - Truhlar, Donald G.
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
AN - SCOPUS:84961976173
VL - 198
SP - 74
EP - 80
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -