血红素可逆加氧的机理。一项理论性的CASPT2研究。
The mechanism for the reversible oxygen addition to heme. A theoretical CASPT2 study.
作者信息
Ribas-Ariño Jordi, Novoa Juan J
机构信息
Departament de Química Física, Facultat de Química and CERQT, Parc Científic, Universitat de Barcelona, Av. Diagonal 647, Barcelona 08028, Spain.
出版信息
Chem Commun (Camb). 2007 Aug 14(30):3160-2. doi: 10.1039/b704871h. Epub 2007 May 25.
DOI:10.1039/b704871h
PMID:17653374
Abstract
By performing CASPT2 calculations, the lowest energy pathway for oxygen addition to an isolated heme center of a heme-protein is evaluated and found to be reversible (the oxyheme compound is just 14.9 kcal mol(-1) more stable than the deoxyheme + O(2) reactants, and the energy barriers to dissociation are even smaller).
摘要
通过进行CASPT2计算，评估了氧气加成到血红素蛋白的孤立血红素中心的最低能量路径，发现其是可逆的（氧合血红素化合物仅比脱氧血红素+O₂反应物稳定14.9千卡/摩尔，并且解离的能量障碍甚至更小）。
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