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目的:研究支链对魔芋葡甘聚糖(KGM)分子螺旋结构的影响规律及脱支链KGM分子链构象形态.方法:采用不同外场条件下真空中分子动力学模拟的研究方法.结果:研究表明支链是维持KGM分子螺旋结构的重要基团,脱支链KGM分子链的螺旋构象是由局部的折叠片段组合而成;脱除支链后的KGM的构象更稳定,且真空中对分子链构象影响最大的非键合作用力仍是静电作用,当温度高于343K时脱支链KGM的螺旋构象消失,分子链呈现直链伸展状态.结论:分子动力学模拟方法是研究脱支链KGM螺旋结构的一种有效手段.
Objective: To study the influence of branching on molecular spiral structure of konjac glucomannan (KGM) and the conformation morphology of unbranched KGM molecular chain.Methods: The molecular dynamics simulations in vacuum were performed under different field conditions.Results: Indicating that the branch is an important group to maintain the helical structure of the KGM molecule. The helical conformation of the unbranched KGM molecular chain is a combination of local folded fragments; the conformation of the KGM after the branch is removed is more stable and the molecular structure of the molecule The non-bond force with the greatest influence of the chain conformation is still an electrostatic effect, and the helical conformation of the unbranched KGM disappears when the temperature is higher than 343K, and the molecular chain shows a straight stretch state.Conclusion: The molecular dynamics simulation method is to study the unbranched KGM An effective means of spiral structure.