Blomberg Margareta R A, Siegbahn Per E M
Department of Physics, AlbaNova University Center, and Department of Biochemistry and Biophysics, Arrhenius Laboratory, Stockholm University, SE-10691 Stockholm, Sweden.
Biochim Biophys Acta. 2010 Feb;1797(2):129-42. doi: 10.1016/j.bbabio.2009.10.004. Epub 2009 Oct 22.
Recent developments of quantum chemical methods have made it possible to tackle crucial questions in bioenergetics. The most important systems, cytochrome c oxidase in cellular respiration and photosystem II (PSII) in photosynthesis will here be used as examples to illustrate the power of the quantum chemical tools. One main contribution from quantum chemistry is to put mechanistic suggestions onto an energy scale. Accordingly, free energy profiles can be constructed both for reduction of molecular oxygen in cytochrome c oxidase and water oxidation in PSII, including O-O bond cleavage and formation, and also proton pumping in cytochrome c oxidase. For the construction of the energy diagrams, the computational results sometimes have to be combined with experimental information, such as reduction potentials and rate constants for individual steps in the reactions.
量子化学方法的最新进展使得解决生物能量学中的关键问题成为可能。这里将以细胞呼吸中的细胞色素c氧化酶和光合作用中的光系统II（PSII）这两个最重要的系统为例，来说明量子化学工具的强大之处。量子化学的一个主要贡献是将机理建议置于能量标度上。因此，可以构建细胞色素c氧化酶中分子氧还原以及PSII中水氧化（包括O - O键的断裂和形成）的自由能曲线，还可以构建细胞色素c氧化酶中的质子泵浦曲线。为了构建能量图，计算结果有时必须与实验信息相结合，例如反应中各个步骤的还原电位和速率常数。
