Theoretical Study on the Role of Ca2+ at the S-2 State in Photosystem II

	Theoretical Study on the Role of Ca2+ at the S-2 State in Photosystem II
	Yang, Jingxiu 1; Hatakeyama, Makoto 2; Ogata, Koji 2; Nakamura, Shinichiro 2; Li, Can 1
刊名	journal of physical chemistry b
	2014-12-11
卷号	118 期号:49 页码:14215-14222
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical
研究领域[WOS]	chemistry
关键词[WOS]	oxygen-evolving complex ; coupled electron-transfer ; photosynthetic water oxidation ; mn4ca cluster ; manganese complex ; o2 evolution ; binding-site ; calcium ; substitution ; resolution
收录类别	SCI
语种	英语
WOS记录号	WOS:000349059700026
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145407]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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.
APA	Yang, Jingxiu,Hatakeyama, Makoto,Ogata, Koji,Nakamura, Shinichiro,&Li, Can.(2014).Theoretical Study on the Role of Ca2+ at the S-2 State in Photosystem II.journal of physical chemistry b,118(49),14215-14222.
MLA	Yang, Jingxiu,et al."Theoretical Study on the Role of Ca2+ at the S-2 State in Photosystem II".journal of physical chemistry b 118.49(2014):14215-14222.