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题名: Theoretical Study on the Role of Ca2+ at the S-2 State in Photosystem II
作者: Yang, Jingxiu1;  Hatakeyama, Makoto2;  Ogata, Koji2;  Nakamura, Shinichiro2;  Li, Can1
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2014-12-11
DOI: 10.1021/jp505889p
卷: 118, 期:49, 页:14215-14222
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: In photosynthesis, calcium is crucial for oxygen evolution. In the absence of Ca2+, the Kok cycle has been proven to stop at S-2 with Yz. To explore the reason, photosystem II (PSII) S-2 models (in total 32452 atoms) with different metal ions (Ca2+, Sr2+, and K+) or without Ca2+ involved in the oxygen evolution complex (OEC) have been theoretically studied based on the previous dynamic study of PSII. It is found that the portion of the Mn1 d-orbital decreases in the highest occupied molecular orbitals for Ca2+-depleted PSII. This feature is unfavorable for the electron transfer from the OEC to the Yz. Furthermore, the proton donor-acceptor distance was found elongated by the alternation of the binding water in the absence of Ca2+. The isolated vibrational modes of the key water molecules along the path and their high frequency of the OH stretching modes also suggested the difficulty of the proton transfer from the OEC toward the proton exit channel. This work provides one mechanistic explanation for the inactivity of Ca2+-depleted PSII.
关键词[WOS]: OXYGEN-EVOLVING COMPLEX ;  COUPLED ELECTRON-TRANSFER ;  PHOTOSYNTHETIC WATER OXIDATION ;  MN4CA CLUSTER ;  MANGANESE COMPLEX ;  O2 EVOLUTION ;  BINDING-SITE ;  CALCIUM ;  SUBSTITUTION ;  RESOLUTION
语种: 英语
WOS记录号: WOS:000349059700026
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145407
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.RIKEN, Res Cluster Innovat, Nakamura Lab, Wako, Saitama 3510198, Japan

Recommended Citation:
Yang, Jingxiu,Hatakeyama, Makoto,Ogata, Koji,et al. Theoretical Study on the Role of Ca2+ at the S-2 State in Photosystem II[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2014,118(49):14215-14222.
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