哈洛罗多普辛的光谱调整:化光学感应器的光谱调整
Rhitankar Pal1, Sivakumar Sekharan, Victor S Batista
1Department of Chemistry, Yale University, P.O. Box 208107, New Haven, Connecticut 06520-8107, USA.
Journal of the American Chemical Society
|June 20, 2013
概括
在halorhodopsin (shR) 中的光谱调整使用先进的计算方法进行了分析. 关键的发现揭示了离子运输和突变如何改变光受体.
科学领域:
- 生物物理学的生物物理.
- 计算化学计算化学
- 分子生物学分子生物学
背景情况:
- 来自Halobacterium salinarum (shR) 的Halorhodopsin是一种光驱向外的质子.
- 了解其光谱调整对于光感受器研究至关重要.
研究的目的:
- 在分子水平上分析阴离子运输过程中shR的光谱调整.
- 调查阴离子耗尽,替代和突变对shR光谱特性的影响.
主要方法:
- 使用密度函数理论-量子力学/分子力学 (DFT-QM/MM) 混合方法 ([SORCI+Q//B3LYP/6-31G(d):Amber96]).使用密度函数理论-量子力学/分子力学 (DFT-QM/MM) 混合方法.
- 采用了shR光受体的完全原子化模型.
主要成果:
- 分析了化物耗尽和用亚化物 (N3-) 或酸盐 (NO3-) 替代的效应.
- 在关键残留物 (H95,R108,R200等) 中研究的突变. 在离子转位路径上.
- 观察到受水分子和 counterions (D238,Cl-) 影响的结构重组改变了视网染色体的键长交替.
结论:
- 在shR的活性部位的结构变化直接影响其最大吸收波长.
- 这项研究为shR的光谱调机制提供了新的分子层面的见解.
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