Conformations of Carnosine in Aqueous Solutions by All-Atom Molecular Dynamics Simulations and 2D-NOSEY Spectrum  

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

作　　者：张荣[1] 王丹[1] 吴文娟[1] 

机构地区：[1]广东药学院药科学院物理化学教研室,广州510006

出　　处：《Chinese Journal of Chemical Physics》2013年第1期67-72,I0004,共7页化学物理学报（英文）

摘　　要：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.

关 键 词：All-atom molecular simulation Carnosine aqueous solution Two-dimensionalnuclear overhauser effect spectrum 

分 类 号：O[理学]