酶催化一碳单元转移反应机理及动力学的理论研究

Enzymatic one-carbon unit transfer is a very important process in biosyntheses and metabolism. It involves in the biosynthesis of thymidylate and purine, the metabolism of serine, histidine, glycine,and the methylation of many compound in the cell(including DNA and RNA).Almost all the enzymatic one-carbon unit transfers depend on tetrahydrofolate(THF) as a cofactor to provide or to accept one-carbon unit. Enzymatic one-carbon unit transfer undergoes many reaction steps, and are very complex. The processes of enzymatic one-carbon unit transfer were studied theoretically in this project. The main items in this project are: quantum chemistry studies on the processes of one-carbon unit transfer by THF cofactor and its models, comparison of reactivity of various models of the cofactor, theoretical researches of the transfer processes of various one-carbon unit, the modeling of some different enzymatic one-carbon unit transfer.

生物合成和代谢过程中一碳单元转移反应机理及动力学行为的研究是生命科学中的重要前沿课题，在工作对其进行量子化学理论研究。一碳单元转移反应化学模拟的理论研究结果不仅有助于理解生命现象的本质，而且对于特效药物的设计、合成更为合理的辅酶化学模型以及开发化学合成的新方法提供重要的理论指导，有重要的学术价值和广阔的应用前景。