Carbon Dioxide Migration Pathways in Proteins

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• 作者：Michael L. Drummond ; Angela K. Wilson ; Thomas R. Cundari
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2012
• 出版时间：April 5, 2012
• 年：2012
• 卷：3
• 期：7
• 页码：830-833
• 全文大小：290K
• 年卷期：v.3,no.7(April 5, 2012)
• ISSN：1948-7185

文摘

Some of the most important biological processes, such as carbon fixation, are dependent on protein鈥揼as interactions. The motion of CO₂ through the enzyme phosphoenolpyruvate carboxykinase was investigated using extensive all-atom molecular dynamics simulations. Three discrete migration pathways were located, suggesting the protein directs the movement of CO₂. The chemical nature of these pathways is discussed, as are their biotechnological ramifications.

Keywords:

molecular dynamics; carbon capture and sequestration; phosphoenolpyruvate carboxykinase; protein鈭抣igand interactions; ligand migration