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Theoretical Study on the Role of Ca2+ at the S-2 State in Photosystem II
Yang, Jingxiu1; Hatakeyama, Makoto2; Ogata, Koji2; Nakamura, Shinichiro2; Li, Can1
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2014-12-11
DOI10.1021/jp505889p
Volume118Issue:49Pages:14215-14222
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordOXYGEN-EVOLVING COMPLEX ; COUPLED ELECTRON-TRANSFER ; PHOTOSYNTHETIC WATER OXIDATION ; MN4CA CLUSTER ; MANGANESE COMPLEX ; O2 EVOLUTION ; BINDING-SITE ; CALCIUM ; SUBSTITUTION ; RESOLUTION
AbstractIn 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.
Language英语
WOS IDWOS:000349059700026
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145407
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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