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Quantum chemical studies on proteins in the reaction center of Rhodobacter sphaeroides
Xu, H; Ma, SH; Shen, LL; Zhang, XD; Zhang, XK; Zhang, QY
2001-06-01
Source PublicationACTA BOTANICA SINICA
ISSN0577-7496
Volume43Issue:6Pages:565-570
AbstractThe electronic structure of protein chains L and M in photosynthetic reaction center (PRC) of Rhodobacter sphaeroides (Van Niel) Imhoff, Truper et Pfennig) was studied by using the Overlapping Dimer Approximation method and the Extended Negative Factor Counter method at ab initio level. The result indicated that: (1) Amino acid residues, the molecular orbitals of which composed the main components of frontier orbitals of protein chain L (M), are located at the random coil areas of chain L (alpha helix areas of chain M). Since the random coil is flexible and more easy to change its conformation in the electron transfer process and to reduce the energy of the system, and the structure of the alpha helix is reletively stable, this difference might be one of the causes for the electron transfer in photosynthetic reaction center (PRC) only takes place along the L branch. (2) The His residues which axially coordinated to the "special pair" P and accessory chlorophyll molecules (ABChls) are essentially important for the E-LUMO levels of P and ABChl. But, the corresponding molecular orbitals of these His residues do not appear in the composition of frontier orbitals of protein chains. It means that the interaction between pigment molecules and protein chains do not influence the contribution to the frontier orbitals of protein chains explicitly, but influences the corresponding E-LUMO levels significantly.
KeywordPhotosynthetic Reaction Center Rhodobacter Sphaeroides Electronic Structure Of Protein Ab Initio Extended Negative Factor Counter Method (Enfc)
Indexed BySCI
Language英语
WOS IDWOS:000169772700003
PublisherSCIENCE PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77946
Collection中国科学院化学研究所
Corresponding AuthorZhang, QY
AffiliationChinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Xu, H,Ma, SH,Shen, LL,et al. Quantum chemical studies on proteins in the reaction center of Rhodobacter sphaeroides[J]. ACTA BOTANICA SINICA,2001,43(6):565-570.
APA Xu, H,Ma, SH,Shen, LL,Zhang, XD,Zhang, XK,&Zhang, QY.(2001).Quantum chemical studies on proteins in the reaction center of Rhodobacter sphaeroides.ACTA BOTANICA SINICA,43(6),565-570.
MLA Xu, H,et al."Quantum chemical studies on proteins in the reaction center of Rhodobacter sphaeroides".ACTA BOTANICA SINICA 43.6(2001):565-570.
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