trans and cis Chrornophore structures in the kindling fluorescent protein asFP595

被引：19

作者：

Grigorenko, Bella

Savitsky, Alexander

Topol, Igor

Burt, Stanley

Nemukhin, Alexander ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119992, Russia

[2] Russian Acad Sci, AN Bach Inst Biochem, Moscow 119071, Russia

[3] NCI, Adv Biomed Comp Ctr, Ft Detrick, MD 21702 USA

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 424卷 / 1-3期

基金：

美国国家卫生研究院; 俄罗斯基础研究基金会;

关键词：

D O I：

10.1016/j.cplett.2006.04.055

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 ab initio QM/MM calculations are used to optimize geometry configurations of the chromophore and surrounding residues for the kindling protein asFP595. The time-dependent DFT method is applied to estimate parameters of the S-0-S-1 vertical transition of the chromophore at the protein geometry taking into account effects from the nearest residues. The results of simulations provide a theoretical support to the hypothesis on the possibility of trans-cis izomerization of the chromophore in the mechanism of kindling. The system can absorb light in the trans anion form of the chromophore and emit at longer wavelength in the cis anion form. (c) 2006 Elsevier B.V. All rights reserved.

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页码：184 / 188

页数：5

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