首页 | 本学科首页   官方微博 | 高级检索  
     


Conformations of Carnosine in Aqueous Solutions by All-Atom Molecular Dynamics Simulations and 2D-NOSEY Spectrum
Authors:Rong Zhang  Dan Wang  Wen-juan Wu
Affiliation:Laboratory of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China
Abstract:
All-atom molecular simulations and two-dimensional nuclear overhauser effect spectrum have been used to study the conformations of carnosine in aqueous solution. Intramolecular distances, root-mean-square deviation, radius of gyration, and solvent-accessible surface are used to characterize the properties of the carnosine. Carnosine can shift between extended and folded states, but exists mostly in extended state in water. Its preference for extension in pure water has been proven by the 2D nuclear magnetic resonance (NMR) experiment. The NMR experimental results are consistent with the molecular dynamics simulations.
Keywords:All-atom molecular simulation   Carnosine aqueous solution   Two-dimensional nuclear overhauser effect spectrum
点击此处可从《化学物理学报(中文版)》浏览原始摘要信息
点击此处可从《化学物理学报(中文版)》下载免费的PDF全文
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号