Effect of polarization on the opsin shift in rhodopsins. 1. A combined QM/QM/MM model for bacteriorhodopsin and pharaonis sensory rhodopsin II.
Effect of polarization on the opsin shift in rhodopsins. 1. A combined QM/QM/MM model for bacteriorhodopsin and pharaonis sensory rhodopsin II.
复制标题
偏振对视紫红质视蛋白位移的影响。
DOI：
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发表时间：
2008
影响因子：
3.3
通讯作者：
M. Elstner
中科院分区：
文献类型：
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作者：
M. Wanko;M. Hoffmann;T. Frauenheim;M. Elstner
质子化的视黄醛席夫碱的光学和红外光谱性质对静电环境高度敏感。这一特性使retinal成为研究视紫红质结构差异和变化的有用探针。这也引起了理论上预测突变和结构进化的光谱响应的兴趣。适用于此目的的计算模型通常将联合收割机复杂的量子力学（QM）方法与分子力学（MM）力场相结合。在努力测试和提高这些QM/MM模型的准确性，我们认为在这篇文章中的极化和内部剩余电荷转移的结合口袋内的细菌视紫红质（bR）和pharaonis感觉视紫红质II（psRII，也称为pharaonis phoborhodopsin，ppR）的激发能使用从头算QM/QM/MM方法的影响。研究结果将作为后续文章中评估经验极化模型的参考。
The optical and IR-spectroscopic properties of the protonated Schiff base of retinal are highly sensitive to the electrostatic environment. This feature makes retinal a useful probe to study structural differences and changes in rhodopsins. It also raises an interest to theoretically predict the spectroscopic response to mutation and structural evolution. Computational models appropriate for this purpose usually combine sophisticated quantum mechanical (QM) methods with molecular mechanics (MM) force fields. In an effort to test and improve the accuracy of these QM/MM models, we consider in this article the effects of polarization and inter-residual charge transfer within the binding pocket of bacteriorhodopsin (bR) and pharaonis sensory rhodopsin II (psRII, also called pharaonis phoborhodopsin, ppR) on the excitation energy using an ab initio QM/QM/MM approach. The results will serve as reference for assessing empirical polarization models in a consecutive article.