Ab initio MO study of the chlorophyll dimer in the photosynthetic reaction center. I. A theoretical treatment of the electrostatic field created by the surrounding proteins
Ab initio MO study of the chlorophyll dimer in the photosynthetic reaction center. I. A theoretical treatment of the electrostatic field created by the surrounding proteins
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光合作用反应中心叶绿素二聚体的从头 MO 研究。
DOI：
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发表时间：
1997
期刊：
影响因子：
--
通讯作者：
Haruki Nakamura
中科院分区：
文献类型：
--
作者：
T. Sakuma;H. Kashiwagi;T. Takada;Haruki Nakamura
发生在光合作用反应中心的电荷分离是理解整个光合作用过程的首要课题。本文采用从头算分子轨道方法和赝电荷偶极子方法，考虑了周围蛋白质、色素和水溶液的静电效应，研究了发生光激发的叶绿素二聚体的电子结构。作为第一步，计算了BCMP、BCIp和绿色红假单胞菌二聚体的电离势，以研究每个分子对阐明初级电荷分离的特性。从目前的计算中发现，构成二聚体的BCMP和BClp在它们的电子基态上是不等价的，因为电子更容易从BCMP上被移走，这是由于两个原因：(1)CMP的扭曲的分子平面；(2)周围静电势对BCMP和BCIp的影响。环境的极化进一步加强了这一趋势，当在从头算分子轨道计算中，包括了蛋白质和其他生色团中邻近原子的诱导偶极子的贡献时。从目前的应用来看，诱导电偶极子被发现是描述受蛋白质影响的分子电子结构的重要因素。©1997 John Wiley父子公司
The charge separation occurring in the photosynthetic reaction center is the primary subject in order to understand the whole photosynthetic process. In this article, the electronic structures of the chlorophyll dimer, in which photoexcitation occurs, are investigated by using the ab initio molecular orbital scheme and pseudocharges and dipoles method which takes into account the electrostatic effect of the surrounding proteins, pigments, and aqueous solvent. As a first step, the ionization potentials of BCmp, BCIp, and the dimer of Rhodopseudomonas viridis are computed to study the characteristic of each molecule toward the elucidation of the primary charge separation. It has been found, from the present calculations, that BCmp and BClp constituting the dimer are not equivalent in their electronic ground states, since the electron could be removed more easily from BCmp than from BClp for two reasons: (1) the distorted molecular plane of Cmp, and (2) the effects of the surrounding electrostatic potentials to BCmp and BCIp. This tendency is further strengthened by the polarization of the environment, when, to the ab initio MO calculation, the contribution from the induced dipoles of the neighboring atoms in the proteins and other chromophores is included. From the present application, induced electric dipoles are found to be important to describe the molecular electronic structures affected by proteins. © 1997 John Wiley & Sons, Inc.
细菌光合作用中电荷分离的静电控制。
DOI：
10.1016/0005-2728(90)90192-7
发表时间：
1990
期刊：
Biochimica et biophysica acta
影响因子：
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作者：
Parson,WW;Chu,ZT;Warshel,A
通讯作者：
Warshel,A
DOI：
10.1073/pnas.84.16.5730
发表时间：
1987-08-01
影响因子：
11.1
作者：
ALLEN, JP;FEHER, G;REES, DC
通讯作者：
REES, DC