Stabilization of the noncomplementary guanine-adenine base pairs by Zn(II) ions. An ab initio SCF-MI study

被引:20
作者
Moroni, F
Famulari, A
Raimondi, M
Sabat, M
机构
[1] Univ Milan, Dipartimento Chim Fis & Elettrochim, I-20133 Milan, Italy
[2] Univ Milan, CNR, Ctr CSRSRC, I-20133 Milan, Italy
[3] Univ Virginia, Dept Chem, Charlottesville, VA 22904 USA
关键词
D O I
10.1021/jp026315d
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
The structure and energy of the guanine (G)-adenine (A) base pairs in the G(anti)-A(anti) and G(anti)A(syn) conformations as well as their complexes with hydrated zinc(II) ions have been investigated by the self-consistent field for molecular interaction (SCF-MI) ab initio method. The formation of covalent bonds between the Zn(II) ions and the N7 sites of the guanine bases results in an increase of the binding energy of the G-A pairs. In addition, the SCF-MI calculations have also been performed for the guanine (G)-guanine (G)-cytosine (C) (G-GC) base triplet and for its complex with a hydrated Zn(II) ion bound to the N7 site of the third-strand guanine. The Zn(II) binding causes a significant stabilization of the G-GC triplet. Possible implications for the conformational changes in alternating d(GA)(n) sequences are discussed.
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页码:4196 / 4202
页数:7
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