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EHMO Studies of the Structures and Reactivities of Oxyhemocyanin and Oxytyrosinase Bimiclear Copper Active Sites

EHMO Studies of the Structures and Reactivities of Oxyhemocyanin and Oxytyrosinase Bimiclear Copper Active Sites
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摘要 We have generated one possible active site structure of Oxyhemocyanin (Oxy-Hc) and two possible active site structures of Oxytyrosinase (Oxy-Ty) using the EHMO method. Oxy-Hc active site has a plane configuration, while Oxy-Ty has boat configuration. When there exist water molecules, two water molecules are connected with the Oxy-Ty active site weakly. Calculations for the reactions of Oxy-Hc and Oxy-Ty (the water-off) with phenol demonstrate that the former reaction is thermodynamically forbidden, while the latter Is realizable. We have generated one possible active site structure of Oxyhemocyanin (Oxy-Hc) and two possible active site structures of Oxytyrosinase (Oxy-Ty) using the EHMO method. Oxy-Hc active site has a plane configuration, while Oxy-Ty has boat configuration. When there exist water molecules, two water molecules are connected with the Oxy-Ty active site weakly. Calculations for the reactions of Oxy-Hc and Oxy-Ty (the water-off) with phenol demonstrate that the former reaction is thermodynamically forbidden, while the latter Is realizable.
出处 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 1990年第3期194-202,共9页 高等学校化学研究(英文版)
关键词 Oxyhemocyanin Oxytyrosinase EHMO calculation Structure and reactivities Binuclear copper active site Oxyhemocyanin, Oxytyrosinase, EHMO calculation,Structure and reactivities, Binuclear copper active site
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