【摘要】 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.更多还原

【Abstract】 Purpose:To investigate the effect of side chain on the helical structure of konjac glucomannan(KGM) and the conformation of de-side chain KGM.Method:molecular dynamics simulation in different extra field conditions.Results: the research indicated that the side chain greatly affected the characteristics of the helical conformation of KGM,and its conformation was composed of several partial folding fragments.The conformation of de-side chain KGM was more stable than KGM with side chain.Electrostatic interaction was the most important non-bonded function affecting molecular chain in vacuum and hydrogen bond in solution;when temperature increased to 343K,the helical structure disappeared completely,and the molecular chain was in an extensional straight chain state.Conclusion: molecular dynamics simulation was an effective supplementary way to the study of the helical structure of de-side chain KGM.更多还原