Turquois T, Rochas C, Taravel F R, Tvaroska I
Laboratoire de Physico-Chimie des Macromolécules, INRA, Nantes, France.
J Mol Recognit. 1994 Dec;7(4):243-50. doi: 10.1002/jmr.300070402.
Molecular modelling has been used as a theoretical approach to investigate the kappa carrageenan structure and its interactions with mannan chains. Calculations revealed the existence of six minima for the kappa carrageenan structure in solution. Two of them were very close to the structure found in the solid state. The methodology allowed the calculation of a theoretical counterpart of the structures based on x-ray fibre diffraction studies. In the second step of this study, we have shown that there is the possibility of interactions between kappa carrageenan double helices and mannan chains. This interacting process is allowed by the flexibility of the mannan chains and structural changes of the kappa carrageenan double helices. The calculations suggest that a disaccharide mannan fragment might be required for recognition. The results of our investigation are in good agreement with a model of gel structure based on experimental data. This approach could be applied to simulate and predict other associations in molecular assemblies.
分子建模已被用作一种理论方法来研究κ-卡拉胶的结构及其与甘露聚糖链的相互作用。计算结果表明，溶液中κ-卡拉胶结构存在六个极小值。其中两个与固态中发现的结构非常接近。该方法能够基于X射线纤维衍射研究计算出结构的理论对应物。在本研究的第二步中，我们表明κ-卡拉胶双螺旋与甘露聚糖链之间存在相互作用的可能性。甘露聚糖链的灵活性和κ-卡拉胶双螺旋的结构变化使得这种相互作用过程得以发生。计算结果表明，可能需要一个二糖甘露聚糖片段来进行识别。我们的研究结果与基于实验数据的凝胶结构模型高度吻合。这种方法可用于模拟和预测分子组装中的其他关联。
