Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin
Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin
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水重定位和腔体修剪对视紫红质CASPT2//CASSCF/AMBER激发能的影响
DOI：
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发表时间：
2007
期刊：
影响因子：
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通讯作者：
M. Olivucci
中科院分区：
文献类型：
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作者：
A. Strambi;P. B. Coto;N. Ferré;M. Olivucci
我们已经使用量子力学/分子力学计算的基础上从头多构型微扰理论，以确定和合理化的影响的重新定位的一个结晶水分子的垂直激发能的视觉色素视紫红质。发现一个水分子的重新定位到11-顺式视网膜发色团的相对侧导致发色团-反式盐桥距离大的0.7-0.8 μ m的收缩。尽管有这种结构效应，激发能的变化被发现是有限的（< 1.5 kcal mol−1）。通过分析不同的视紫红质模型的“组件”（孤立的发色团，孤立的发色团-反离子对和模型剥夺的反电荷），我们表明，激发能量的有限变化可以与视网膜发色团的位移到不同的点的蛋白质腔。
We have used quantum-mechanics/molecular-mechanics computations based on ab initio multiconfigurational perturbation theory to determine and rationalize the effect of the re-location of one crystallographic water molecule on the vertical excitation energy of the visual pigment rhodopsin. It is found that the re-location of one water molecule to the opposite side of the 11-cis retinal chromophore leads to a large 0.7–0.8 Å contraction in the chromophore—counterion salt-bridge distance. In spite of this structural effect, the change in excitation energy is found to be limited (< 1.5 kcal mol−1). Through an analysis of different rhodopsin models in terms of “components” (isolated chromophore, isolated chromophore—counterion ion-pair and models deprived of the counterion charges) we show that the limited change of the excitation energy can be related to a displacement of the retinal chromophore to a different spot of the protein cavity.
感觉视紫红质 II 光谱调谐的分子机制。
影响因子：
2.9
作者：
Ren,L;Martin,CH;Wise,KJ;Gillespie,NB;Luecke,H;Lanyi,JK;Spudich,JL;Birge,RR
通讯作者：
Birge,RR
DOI：
10.1073/pnas.82.12.4117
发表时间：
1985-01-01
影响因子：
11.1
作者：
BIRGE, RR;MURRAY, LP;NAKANISHI, K
通讯作者：
NAKANISHI, K