QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II
作者： Mitsuo Shoji , Hiroshi Isobe , Kizashi Yamaguchi
DOI: 10.1016/J.CPLETT.2015.07.039
关键词:
摘要: Abstract Catalytic reactions of the proton and electron transfers occurring at oxygen-evolving complex (OEC) photosystem II during S 2 –S 3 transition were investigated by quantum mechanics/molecular mechanics (QM/MM) methodology. Two favorable reaction pathways elucidated. Both start moving Ca-bound water (W3) to vacant Mn(III) coordination left-opened (L) or right-opened (R) form. The former pathway, in which W3 coordinates Mn4 -L form, has lower activation barriers than latter. Thus, easier from Tyr161 phenol anion can be performed.
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