相关实验视频
Updated: Jul 28, 2025

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Constructing Cyclic Peptides Using an On-Tether Sulfonium Center
Published on: September 28, 2022
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对含有循环的S-N形成和结构的计算洞察力
Sedat Karabulut1, Dananjana V Wijerathne1, James W Gauld1
1Department of Chemistry and Biochemistry, University of Windsor, Windsor, Ontario N9B 3P4, Canada.
ACS omega
|May 30, 2023
概括
这项研究探讨了循环中的S-N键形成. 囊酸氧化为硫酸有利于较小的环形形成,而氧化为硫酸通常会阻碍它.
科学领域:
- 生物化学 生物化学
- 计算化学的计算化学
- 类化学 类化学
背景情况:
- 循环具有重要的生物作用和工业应用.
- 由醇和氨基形成的S-N键存在于众多生物分子中.
- 目前在生物化学系统中已知只有少数含有S-N的酸衍生环.
研究的目的:
- 研究含有循环的S-N的形成和结构.
- 通过计算来评估形成这些循环结构的可行性.
- 了解氨酸氧化状态和邻近残留物对环形成的影响.
主要方法:
- 使用了基于密度函数理论 (DFT) 的计算.
- 分析了带有氧化氨酸残留的线性的系统系列.
- 考虑了附近残留物对形成的自由能量的影响.
主要成果:
- 半氨酸氧化为硫酸一般有利于在水溶液中形成较小的含有S-N的环.
- 半氨酸氧化为硫酸主要导致末能环的形成,只有一种例外.
- 邻近的残留物标识可以通过分子内相互作用调节环形态的能量.
结论:
- 计算方法为含有循环的新型S-N的形成提供了洞察力.
- 囊的氧化状态是这些循环结构自发形成的关键决定因素.
- 邻近的氨基酸残留在S-N循环的稳定性和形成中起着重要作用.
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