通过密度泛函理论和溶剂辅助质子交换模拟半胱氨酸氧化还原过程的过渡态。
Transition states for cysteine redox processes modeled by DFT and solvent-assisted proton exchange.
机构信息
Department of Chemistry and Biochemistry, Old Dominion University, Norfolk, Virginia, USA.
出版信息
Org Biomol Chem. 2011 Jul 7;9(13):4748-51. doi: 10.1039/c1ob05497j. Epub 2011 May 20.
PMID:21597638
Abstract
Oxidation and disulfide coupling of cysteine, processes central to oxidative stress and biochemical signaling, are modeled using DFT and solvent-assisted proton exchange, a method of microsolvation. Calculated barriers are consistent with experimental kinetics and observed product ratios and suggest a dependence on the polarity of the surrounding medium.
摘要
半胱氨酸的氧化和二硫键耦合是氧化应激和生化信号传导的核心过程，使用 DFT 和溶剂辅助质子交换（一种微溶剂化方法）对其进行建模。计算得到的势垒与实验动力学和观察到的产物比一致，并表明其对周围介质极性的依赖性。
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