Mang Chao-Yong, Liu Cai-Ping, Liu Guang-Ming, Jiang Bei, Lan Hai, Wu Ke-Chen, Yan Ya, Li Hai-Fei, Yang Ming-Hui, Zhao Yu
School of Pharmacy and Chemistry, Dali University, Dali 671000, China.
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt C:1401-8. doi: 10.1016/j.saa.2014.10.028. Epub 2014 Oct 18.
A cyclic dipeptide often has the multiple configurations and the abundant conformations. The density functional theory (DFT) method is used to search the preferred conformation of the most probable configuration for cordycedipeptide A isolated from the culture liquid of Cordyceps sinensis. The time-dependent DFT approach is exploited to describe the profile of electronic circular dichroism (CD). The calculated results show that the most probable configuration is 3S6R7S, whose preferred conformation has a negative optical rotation and a positive lowest energy electronic CD band.
环二肽通常具有多种构型和丰富的构象。采用密度泛函理论（DFT）方法来寻找从冬虫夏草培养液中分离得到的虫草二肽A最可能构型的优势构象。利用含时DFT方法来描述电子圆二色光谱（CD）的图谱。计算结果表明，最可能的构型为3S6R7S，其优势构象具有负旋光性和正的最低能量电子CD带。
