中国食品学报2024，Vol.24Issue(3)：306-320,15.DOI:10.16429/j.1009-7848.2024.03.031
分子动力学模拟及其在碳水化合物中的应用
Molecular Dynamics Simulation and Its Application in Carbohydrate Research:A Review
摘要
Abstract
Carbohydrates are one of the most important food components,and their flexible and complex molecular struc-tures make it difficult for existing experimental methods to obtain comprehensive and detailed information at the molecular level.Molecular dynamics(MD)simulations,as a theoretical computational method,have been widely used in the study of carbohydrates in recent years,providing information on the conformation as well as the driving force,binding energy and interaction site of intermolecular interactions,which is an effective supplement and deeper exploration of real experi-ments.This review introduced the definition,software,force field,methods,general processes and new approaches of MD simulations.Combined with research examples,it focused on the important role of MD simulations in the studies of carbohydrate conformation,aggregation and the effect of processing on carbohydrates,and elucidated the great potential in resolving the interaction mechanisms between carbohydrates and other components.It is expected to provide theoretical guidance for the in-depth analysis of the conformational relationships of carbohydrates and the expansion of their applica-tion efficiency.关键词
分子动力学模拟/碳水化合物/构象动力学/相互作用Key words
molecular dynamics simulation/carbohydrates/conformational dynamics/interactions引用本文复制引用
于桐桐,饶雷,赵靓,王永涛,廖小军..分子动力学模拟及其在碳水化合物中的应用[J].中国食品学报,2024,24(3):306-320,15.基金项目
国家自然科学基金项目(31871818) （31871818）
