Thermodynamics and Kinetics for the Free Radical Oxygen Protein Oxidation Pathway in a Model for β-Structured Peptides

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• 作者：Mandy C. Green ; Laura J. Dubnicka ; Alex C. Davis ; Heather A. Rypkema ; Joseph S. Francisco ; Lyudmila V. Slipchenko
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：April 28, 2016
• 年：2016
• 卷：120
• 期：16
• 页码：2493-2503
• 全文大小：546K
• 年卷期：0
• ISSN：1520-5215

文摘

Oxidative stress plays a role in many biological phenomena, but involved mechanisms and individual reactions are not well understood. Correlated electronic structure calculations with the MP2, MP4, and CCSD(T) methods detail thermodynamic and kinetic information for the free radical oxygen protein oxidation pathway studied in a trialanine model system. The pathway includes aerobic, anaerobic and termination reactions. The course of the oxidation process depends on local conditions and availability of specific reactive oxygen species (ROS). A chemical mechanism is proposed for how oxidative stress promotes β-structure formation in the amyloid diseases. The work can be used to aid experimentalists as they explore individual reactions and mechanisms involving oxygen free radicals and oxidative stress in β-structured proteins.