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.

引用

页码：74 / 80

页数：7

共 73 条

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