α-D-葡萄糖-(1→2)-α-D-葡萄糖-(1→3)-α-D-葡萄糖-OMe的分子力学（MMC）和动力学（LD）模拟。糖蛋白前体中末端三糖的模型 。
MMC and LD simulations of alpha-D-Glcp-(1-->2)-alpha-D-Glcp-(1-->3)-alpha-D-Glcp-OMe. A model for the terminal trisaccharide in glycoprotein precursors.
作者信息
Stenutz R, Widmalm G
机构信息
Department of Organic Chemistry, Stockholm University, Sweden.
出版信息
Glycoconj J. 1998 Apr;15(4):415-8. doi: 10.1023/a:1006934120795.
The conformational flexibility and the dynamics of alpha-D-Glcp-(1-->2)-alpha-D-Glcp(1-->3)-alpha-D-Glcp-OMe (I) has been investigated by Metropolis-Monte Carlo with the HSEA (Hard Sphere Exo-Anomeric) force field and Langevin dynamics simulations employing two different CHARMm (Chemistry at HARvard Molecular Mechanics) force fields, CHEAT95 and PARM22. The conformational space spanned by the molecule is similar for the two former force fields but differ significantly for the latter. Hydrogen bonding between O2" and O4 of the title compound is analysed in comparison to NMR and preliminary results from X-ray powder diffraction studies.
通过采用HSEA（硬球外异头物）力场的 metropolis - 蒙特卡罗方法以及使用两种不同的CHARMm（哈佛分子力学中的化学）力场CHEAT95和PARM22进行的朗之万动力学模拟，研究了α - D - Glcp - (1→2) - α - D - Glcp(1→3) - α - D - Glcp - OMe（I）的构象灵活性和动力学。对于前两种力场，该分子跨越的构象空间相似，但对于后一种力场则有显著差异。与核磁共振以及X射线粉末衍射研究的初步结果相比，分析了标题化合物中O2"和O4之间的氢键。
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