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Electronic and structural properties of Cob(I)alamin: Ramifications for B-12-dependent processes

机译：电子和结构性质的钴（I）阿拉明：B-12依赖过程的分支。

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摘要

Cobalamins are ubiquitous cobalt-based corrinoid cofactors of various transferases, exemplified by methyltransferases and adenosyltransferases. The cobalt oxidation state in these cobalamins directly influences their coordination environment and the redox properties. Cobalt ion in these cobalamins prominently exist in three oxidation states (I, II and III). The main focus of this review is the lowest cobalt oxidation state, cob(I)alamin. Cob(I)alamin, also referred to as "supernucleophile", has broad reactivity properties. This review focuses on how recent advances in computational chemistry have contributed towards improving our understanding of the coordination environment, electronic structure, spectroscopic properties of cob(I)alamin and its implications for the catalytic functioning of methyltransferases. Density functional theory and quantum mechanics/molecular mechanics approaches provide new insights into the coordination environment of cob(I)alamin bound inside methyltransferase and the molecular mechanism of methyl transfer to cob(I)alamin. In addition, the wavefunction-based multireference approach has revealed the details of the ground state electronic structure and electronically excited Si state of cob(I)alamin. Published by Elsevier B.V.
机译：钴胺素是各种转移酶的普遍存在的基于钴的类corrinoid辅因子，例如甲基转移酶和腺苷转移酶。这些钴胺素中的钴氧化态直接影响其配位环境和氧化还原特性。这些钴胺素中的钴离子主要以三种氧化态（I，II和III）存在。本文的重点是钴的最低氧化态，即钴（I）丙氨酸。 Cob（I）阿拉明，也称为“超亲核试剂”，具有广泛的反应性。这篇综述着重于计算化学的最新进展如何有助于增进我们对Cob（I）alamin的配位环境，电子结构，光谱性质及其对甲基转移酶催化功能的影响的理解。密度泛函理论和量子力学/分子力学方法为结合在甲基转移酶内部的钴（I）丙氨酸的配位环境和甲基转移至钴（I）丙氨酸的分子机理提供了新的见解。此外，基于波函数的多参考方法还揭示了Cob（I）alamin的基态电子结构和电子激发Si态的细节。由Elsevier B.V.发布

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