Molecular Dynamics Simulation of Glucomannan Solution

作     者：SUNYu-Jing GUANYong-Guang ZHUYing-Dong TIANShi-Ping 

作者机构：CollegeofFoodSctenceFujianAgricultureandForestryUniversityFuzhouFujian350002China CollegeofInformationandComputerFujianAgricultureandForestryUniversi~_FuzhouFujian350002China KeyLaboratoryofPhotosynthesisandEnvironmentalMolecularPhysiologyInstituteofBotanyTheChineseAcademyofSciencesBeijing100093China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2005年第24卷第7期

页      面：841-845,740页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：This work was supported by the National Natural Science Foundation of China (30371009)  Foundation of Education Committee of Fujian Province (JA03059) and Key Science & Technology Item of Fujian Province (2003Y008) 

主　　题：glucomannan conformation hydrogen bond 

摘      要：The method of molecular dynamics simulation is carried out to simulate the KGM segment in solution, investigate the stable conformation and compute its energy, and discuss the effect of the change of hydrogen bond on its structure and energy. The results show that the structure of KGM segment can be optimized by molecular simulation method and the most stable conformation can be found, indicating the hydrogen bond is the main factor influencing the conformation and property of KGM.