Characterizing the Strength of Individual Hydrogen Bonds in DNA Base Pairs

被引：71

作者：

Szatylowicz, Halina ^{[1
]}

Sadlej-Sosnowska, Nina ^{[2
]}

机构：

[1] Warsaw Univ Technol, Fac Chem, PL-00664 Warsaw, Poland

[2] Natl Med Inst, PL-00725 Warsaw, Poland

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2010年 / 50卷 / 12期

关键词：

DENSITY FUNCTIONALS; AB-INITIO; BASIS-SET; CORRELATION-ENERGY; CHARGE-TRANSFER; MP2; ENERGY; GUANINE; COMPLEXES; CYTOSINE; APPROXIMATION;

D O I：

10.1021/ci100288h

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The energies of individual hydrogen bonds (H-bonds) in A-T and G-C Watson-Crick base pairs were calculated according to the natural bond orbital (NBO) analysis of intermolecular interactions. The extent to which individual H-bonds are helpful in holding the two base pairs together was previously investigated quantitatively by a few different approaches, and the results of the present and previous estimations were compared. The method was validated by the determination of the H-bond strength changes in A-T and G-C pairs upon the substitution of the monomer (base) by two cationic substituents; the systems for which the changes were previously anticipated based on the modifications of the H-bonds' distances.

引用

页码：2151 / 2161

页数：11

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