POLARIZATION OF THE NUCLEIC-ACID BASES IN AQUEOUS-SOLUTION

被引：76
作者：
CRAMER, CJ
TRUHLAR, DG
机构：
[1] UNIV MINNESOTA, DEPT CHEM, MINNEAPOLIS, MN 55455 USA
[2] USA, CTR CHEM RES DEV & ENGN, SMCCR-RSP-C, ABERDEEN PROVING GROUND, MD 21010 USA
[3] UNIV MINNESOTA, INST SUPERCOMP, MINNEAPOLIS, MN 55455 USA
来源：
CHEMICAL PHYSICS LETTERS | 1992年 / 198卷 / 1-2期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/0009-2614(92)90051-N
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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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收藏
页码：74 / 80
页数：7
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