A molecular mechanics‐NMR pseudoenergy approach to the solution conformation of glycolipids
A molecular mechanics‐NMR pseudoenergy approach to the solution conformation of glycolipids
复制标题
糖脂溶液构象的分子力学-核磁共振赝能方法
DOI：
10.1002/jcc.540090206
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发表时间：
1988
影响因子：
3
通讯作者：
R. Yu
中科院分区：
文献类型：
--
作者：
J. Scarsdale;P. Ram;J. Prestegard;R. Yu
我们在这里提出了一种根据分子力学计算和作为赝能的核磁共振距离约束相结合来确定低聚糖溶液构象的方法。作为我们方法的一个例证，我们选择了糖脂球状糖苷四糖头基的溶液构象的测定。为了测试我们的方法避免陷入局部极小的能力，我们选择了三个在构象空间中彼此相距很好的起始结构。用距离约束赝能计算收敛后得到的结构非常相似。对于Globoside中的三个糖苷键中的两个，三个起始结构中的每一个的计算结果几乎相同。我们还将我们的方案应用到一个允许多个构象存在的模型中，以努力探索球状糖苷低聚糖头部基团构象灵活性的可能性。
We present here a protocol for the determination of oligosaccharide solution conformation from a combination of molecular mechanics calculations and NMR distance constraints treated as pseudoenergies. As an illustration of our methodology we have chosen the determination of the solution conformation of the tetrasaccharide headgroup of the glycolipid globoside. In order to test the ability of our methodology to avoid becoming trapped in local minima, we have chosen three starting structures, well displaced from one another in conformational space. The structures obtained upon convergence of the calculations with distance constraint pseudoenergies were quite similar to one another. For two of the three glycosidic linkages in globoside, the results from the calculations were virtually identical for each of the three starting structures. We also apply our protocol to a model which allows for the existence of multiple conformers in an effort to explore the possibility of conformational flexibility in the oligosaccharide headgroup of globoside.
通过二维核欧沃豪塞效应谱的完全弛豫矩阵分析和分子力学计算得出 [d(A-T)5]2 的溶液结构：水合隧道的证据。
影响因子：
2.9
作者：
Suzuki,E;Pattabiraman,N;Zon,G;James,TL
通讯作者：
James,TL
使用二维核 Overhauser 增强光谱研究 DNA 八聚体 [d(GGAATTCC)]2 的溶液结构。
DOI：
10.1111/j.1432-1033.1985.tb08996.x
发表时间：
1985
期刊：
European journal of biochemistry
影响因子：
--
作者：
Broido,MS;James,TL;Zon,G;Keepers,JW
通讯作者：
Keepers,JW