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.
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.
出处
《西南大学学报（自然科学版）》
CAS
CSCD
北大核心
2011年第11期1-7,共7页
Journal of Southwest University(Natural Science Edition)
基金
国家自然科学基金资助项目(30871749
30901004)
福建省自然科学基金资助项目(2009J01061)
福建省科技计划社会发展重点项目(2008Y0006)
关键词
支链
葡甘聚糖
螺旋结构
单链
分子动力学模拟
side chain
konjac glucomannan（KGM）
helical structure
single chain
molecular dynamics simulation
