...
首页> 外文期刊>Biochimica et Biophysica Acta. Protein Structure and Molecular Enzymology >Theoretical studies on the electronic and energetic properties of the aminopyrimidine part of thiamin diphosphate
【24h】

Theoretical studies on the electronic and energetic properties of the aminopyrimidine part of thiamin diphosphate

机译:硫胺素二磷酸氨基嘧啶部分电子和能量性质的理论研究

获取原文
获取原文并翻译 | 示例
           

摘要

Ab initio calculations on the HF-SCF 6-31g~* level were performed on tautomers as well as protonated and deprotonated species of thiamin. Aspects of the proton relay function of the 4'-aminopyrimidine ring in the thiamin catalysis were studied on model systems. The acidity of the 4'-amino group increases in the N1' and N3' protonated thiamin systems. Starting from the 4'N deprotonated thiamin, the calculated reaction coordinate of the ylide formation suggests the cocatalytic function of the 4'-amino/imino group. Some structural, energetic, and electronic properties of the model systems are discussed with respect to key steps in the catalytic mechanism.
机译:对互变异构体以及硫胺素的质子化和去质子化物种进行了HF-SCF 6-31g〜*水平的从头算。在模型系统上研究了4'-氨基嘧啶环在硫胺素催化中的质子传递功能。 N1'和N3'质子化的硫胺素系统中4'-氨基的酸度增加。从4'N去质子化的硫胺素开始,计算的叶立德形成的反应坐标表明4'-氨基/亚氨基的共催化功能。关于催化机理中的关键步骤,讨论了模型系统的一些结构,能量和电子性质。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号