4.6 Article

Calculations of pKa Values for a Series of Naturally Occurring Modified Nucleobases

期刊

JOURNAL OF PHYSICAL CHEMISTRY A
卷 126, 期 9, 页码 1518-1529

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.1c10905

关键词

-

资金

  1. National Science Foundation [CHE1856437, CHE1904754]
  2. Wayne State University

向作者/读者索取更多资源

Modified nucleobases play essential structural and biological roles in RNA, but their characteristics are still poorly understood. This study determined the pK(a) values of modified nucleobases using ab initio quantum mechanical calculations, providing insights into their structural and energetic impacts within nucleic acids.
Modified nucleobases are found in functionally important regions of RNA and are often responsible for essential structural roles. Many of these nucleobase modifications are dynamically regulated in nature, with each modification having a different biological role in RNA. Despite the high abundance of modifications, many of their characteristics are still poorly understood. One important property of a nucleobase is its pK(a) value, which has been widely studied for unmodified nucleobases, but not for the modified versions. In this study, the pK(a) values of modified nucleobases were determined by performing ab initio quantum mechanical calculations using a B3LYP density functional with the 6-31+G(d,p) basis set and a combination of implicit-explicit solvation systems. This method, which was previously employed to determine the pK(a) values of unmodified nucleobases, is applicable to a variety of modified nucleobases. Comparisons of the pK(a) values of modified nucleobases give insight into their structural and energetic impacts within nucleic acids.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.6
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据