固氮的分子机制：第一步
Molecular Mechanism for Nitrogen fixation: first steps
摘要：
利用第一性原理电子结构计算研究了固氮酶的铁钼辅因子与氮的结合，包括最近发现的中心氮配体。已经确定了辅因子的静息态的氧化态及其电子结构。在每个电子转移到辅因子后，将单个质子添加到硫桥。在N2缔合期间，辅因子经历大的重排，导致打开辅因子的中心Fe笼。N2轴向结合，而桥SH基团的键断裂。然后，它能够以桥接构型插入两个Fe位点之间。
英文摘要：
N2 association to the FeMo-cofactor of nitrogenase, including the recently identified central N ligand, has been investigated using first-principles electronic structure calculations. The oxidation state of the resting state of the cofactor and its electronic structure has been identified. A single proton is added to the sulfur bridges following each electron transfer to the cofactor. During N2 association, the cofactor undergoes large rearrangements resulting in opening the central Fe-cage of the cofactor. N2 binds axially while the bond of the bridging SH group breaks. It is then able to insert between the two Fe sites in a bridged configuration.
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