Qiao Qingan, Cai Zhengting, Feng Dacheng. A Density Functional Theory Study of the Water-assisted Mechanism in One-carbon unit Transfer[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 675-678. doi: 10.1088/1674-0068/17/6/675-678
Citation: Qiao Qingan, Cai Zhengting, Feng Dacheng. A Density Functional Theory Study of the Water-assisted Mechanism in One-carbon unit Transfer[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 675-678. doi: 10.1088/1674-0068/17/6/675-678

A Density Functional Theory Study of the Water-assisted Mechanism in One-carbon unit Transfer

doi: 10.1088/1674-0068/17/6/675-678
Funds:  Project supported by the National Natural Science Foundation of China (20173032, 29973021) and the Ph.D.Special Foundation of Chinese Education Department and the Foundation for Invited Professor of Shandong University.
  • Received Date: 2003-10-21
  • The one-carbon unit transfer reaction catalysed by glycinamide ribonucleotide transformylase(GARTfase)is a key step in the de novo purine biosynthetic pathway. In order to give a theoretical research of the assumption from the experiments,the water-assisted mechanism in GAR Tfase catalysed one-carbon unit transfer reaction has been investigated by a Density Functional Theory method,B3LYP,at 6-31G* basis level. There are two possible reaction channels for the whole reaction,one is concerted(path a)and the other is stepwise(path b). The water molecule serve as a bridge to connect the proton donor to the proton acceptor. All the transition states in both paths have a six-membered ring in their structures due to the joint of the water molecule. The calculations show that the latter is preferable to the former due to the lower energy barriers. The results have verified the presumption from experiments,and proved that the joint of a water molecule can relax the strong strain in the unstable system,so it is propitious to the whole reaction.
  • 加载中
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(966) PDF downloads(4) Cited by()

Proportional views
Related

A Density Functional Theory Study of the Water-assisted Mechanism in One-carbon unit Transfer

doi: 10.1088/1674-0068/17/6/675-678
Funds:  Project supported by the National Natural Science Foundation of China (20173032, 29973021) and the Ph.D.Special Foundation of Chinese Education Department and the Foundation for Invited Professor of Shandong University.

Abstract: The one-carbon unit transfer reaction catalysed by glycinamide ribonucleotide transformylase(GARTfase)is a key step in the de novo purine biosynthetic pathway. In order to give a theoretical research of the assumption from the experiments,the water-assisted mechanism in GAR Tfase catalysed one-carbon unit transfer reaction has been investigated by a Density Functional Theory method,B3LYP,at 6-31G* basis level. There are two possible reaction channels for the whole reaction,one is concerted(path a)and the other is stepwise(path b). The water molecule serve as a bridge to connect the proton donor to the proton acceptor. All the transition states in both paths have a six-membered ring in their structures due to the joint of the water molecule. The calculations show that the latter is preferable to the former due to the lower energy barriers. The results have verified the presumption from experiments,and proved that the joint of a water molecule can relax the strong strain in the unstable system,so it is propitious to the whole reaction.

Qiao Qingan, Cai Zhengting, Feng Dacheng. A Density Functional Theory Study of the Water-assisted Mechanism in One-carbon unit Transfer[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 675-678. doi: 10.1088/1674-0068/17/6/675-678
Citation: Qiao Qingan, Cai Zhengting, Feng Dacheng. A Density Functional Theory Study of the Water-assisted Mechanism in One-carbon unit Transfer[J]. Chinese Journal of Chemical Physics , 2004, 17(6): 675-678. doi: 10.1088/1674-0068/17/6/675-678

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return