DNA and estrogen receptor interaction revealed by the fragment molecular orbital method - Implementation of SCF convergence

被引：0

作者：

Watanabe, T ^{[1
]}

Inadomi, Y ^{[1
]}

Tanaka, S ^{[1
]}

Nagashima', U ^{[1
]}

机构：

[1] JST, Kawaguchi 3320012, Japan

来源：

NSTI NANOTECH 2004, VOL 1, TECHNICAL PROCEEDINGS | 2004年

关键词：

estrogen receptor; DNA binding domain; zinc finger; fragment molecular orbital;

D O I：

暂无

中图分类号：

Q81 [生物工程学（生物技术）]; Q93 [微生物学];

学科分类号：

071005 ; 0836 ; 090102 ; 100705 ;

摘要：

The fragment molecular orbital (FMO) method was applied to evaluate the interaction between estrogen response element (ERE) in DNA and DNA binding domain (DBD) of estrogen receptor (ER). In order to calculate the whole electronic state of DNA-ERE and ER-DBD, we developed the SCC-DIIS method and the field scaling method. The SCC-DIIS method is for acceleration of the self-consistent charge (SCC) convergence, and the field scaling method changes the field effect from other fragments for stable convergence. Hybridization of these two methods made it possible to calculate the whole electronic state of DNA-ERE and ER-DBD.

引用

页码：176 / 179

页数：4

共 18 条

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