On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study
On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study
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DOI：
10.1016/j.cplett.2006.10.011
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发表时间：
2006-12-04
影响因子：
2.8
通讯作者：
Nakatsuji, Hiroshi
中科院分区：
文献类型：
--
作者：
Fujimoto, Kazuhiro;Hasegawa, Jun-ya;Nakatsuji, Hiroshi
研究了人眼视锥细胞中视觉颜色受体——人蓝色素的调色机制。基于已有的同源建模结构和实验证据，构建了工作模型，并采用QM(B3LYP)/MM（AMBER）方法对结构进行了优化。通过SAC-CI计算得到光吸收能。计算所得的吸收能与实验结果吻合较好。进行了分解分析，并与牛视紫红质进行了比较。视蛋白产生的静电效应对调色至关重要。反残馀的电子相互作用（量子效应）是定量计算吸收能所不可缺少的。(c) 2006 Elsevier B.V.版权所有
Color-tuning mechanism of Human-Blue pigment, visual color-receptor in the cone cells of the eye, has been investigated. Based on a previous Homology-modeling structure and experimental evidences, a working model was constructed, and the structure has been optimized by QM(B3LYP)/MM(AMBER) method. SAC-CI calculation was performed to obtain photo-absorption energy. The calculated absorption energy reasonably agrees with the experiment. A decomposition analysis was performed and compared with the case of Bovine rhodopsin. The electrostatic effect from the opsin is primarily important for the color-tuning. The electronic interaction (quantum effect) of the counter-residue is indispensable for quantitative calculation of the absorption energy. (c) 2006 Elsevier B.V. All rights reserved.