阳离子与错配碱基对之间特异性相互作用的计算评估

Computational evaluation of the specific interaction between cation and mismatch base pair.

作者信息

Sugiyama Hajime, Adachi Nobue, Kawauchi Susumu, Kozasa Tetsuo, Katayama Takuma, Torigoe Hidetaka, Ono Akira, Tamura Yutaka

机构信息

Fujitsu Limited, 1-9-3 Nakase, Chiba 261-8588, Japan.

出版信息

Nucleic Acids Symp Ser (Oxf). 2005(49):215-6. doi: 10.1093/nass/49.1.215.

DOI:10.1093/nass/49.1.215

PMID:17150710

Abstract

Ab initio calculations were carried out to characterize the structure and energetic of silver cation (Ag (I)) complex with cytosine (C:Ag:C) and mercury cation (Hg (II)) complex with thymine (T:Hg:T) systems. These metal-modified mismatch base pairs have been optimized using Hatree-Fock method without any symmetry constrains. Using above methods, the models of Ag (I) in a crosslink between O2 carbonyl oxygen of cytosine, O2(C):Ag:O2(C), and Hg (II) in a crosslink between N3 nitrogen atom of thymine, N3(T):Hg:N3(T) were obtained. Furthermore, the interaction energies of C:Ag:C and T:Hg:T models were estimated. The result showed that the coordination silver (I) cation with cytosine is more stable than hydrate state.

摘要

进行了从头算计算，以表征银阳离子（Ag (I)）与胞嘧啶（C:Ag:C）形成的配合物以及汞阳离子（Hg (II)）与胸腺嘧啶（T:Hg:T）形成的配合物体系的结构和能量。这些金属修饰的错配碱基对已使用哈特里 - 福克方法进行了优化，且没有任何对称性限制。使用上述方法，得到了胞嘧啶O2羰基氧之间交联的Ag (I)模型，即O2(C):Ag:O2(C)，以及胸腺嘧啶N3氮原子之间交联的Hg (II)模型，即N3(T):Hg:N3(T)。此外，还估算了C:Ag:C和T:Hg:T模型的相互作用能。结果表明，银（I）阳离子与胞嘧啶的配位比水合状态更稳定。