Picosecond dynamics of simple monosaccharides as probed by NMR and molecular dynamics simulations
Picosecond dynamics of simple monosaccharides as probed by NMR and molecular dynamics simulations
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通过核磁共振和分子动力学模拟探测简单单糖的皮秒动力学
DOI：
10.1021/ja00073a039
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发表时间：
1993
影响因子：
15
通讯作者：
L. Lerner
中科院分区：
文献类型：
--
作者：
P. Hajduk;D. Horita;L. Lerner
对D-葡萄糖、D-半乳糖、D-甘露糖和L-艾杜糖进行了碳-13 T1和NOE测量，并对α-n-葡萄糖和α-L-艾杜糖进行了分子动力学计算。从弛豫数据，在不同的场强和温度，并从动力学模拟获得的顺序参数。计算结果和实验数据都表明，在皮秒时间尺度上，糖环中的所有碳位点都有一定程度的运动自由度，最可能的形式是环振动，但环和羟甲基碳都保持单一的整体构象
Carbon-13 T 1 and NOE measurements have been performed on D-glucose, D-galactose, D-mannose, and L-idose, and molecular dynamia calculations have been performed on a-n-glucose and α-L-idose. Order parameters were obtained both from the relaxation data, at various field strengths and temperatures, and from the dynamics simulations. Results from both calculations and experimental data indicate that, on the picosecond time scale, all carbon sites in the sugar ring have some degree of motional freedom, most likely in the form of ring librations, but that both the ring and hydroxymethyl carbons maintain a single global conformation