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Conformations of Carnosine in Aqueous Solutions by All-Atom Molecular Dynamics Simulations and 2D-NOSEY Spectrum
Rong Zhang*,Dan Wang,Wen-juan Wu
Author NameAffiliationE-mail
Rong Zhang* Laboratory of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China zhangr_zju@hotmail.com 
Dan Wang Laboratory of Physical Chemistry, College of Pharmacy, Guangdong Pharmaceutical University, Guangzhou 510006, China  
Wen-juan Wu 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.
Key words:  All-atom molecular simulation, Carnosine aqueous solution, Two-dimensional nuclear overhauser effect spectrum
FundProject:
二维NOESY核磁共振波谱结合全原子分子动力学模拟研究肌肽在水溶液中的构象变化
张荣*,王丹,吴文娟
摘要:
采用二维NOESY核磁共振波谱结合全原子分子动力学模拟研究了肌肽在水溶液中的构象变化和相互作用. 以分子内距离、回转半径、RMSD以及溶剂可接触表面积等性质进行表征. 分子动力学模拟显示肌肽分子在水溶液中表现出了较高的柔性,其构象在伸展、折叠之间互相转换,大部分情况下是以伸展的构象为主导的,而折叠构象较少. 二维NOESY核磁共振实验证实了模拟的结果,实验与理论得到很好的吻合.
关键词:  全原子模拟,肌肽水溶液,二维NOESY谱
DOI:10.1063/1674-0068/26/01/67-72
分类号: