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分子动力学模拟及其在碳水化合物中的应用

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碳水化合物是主要的食品组分之一,其构象灵活复杂,导致现有的试验方法难以深入、全面地获得其在分子水平的详细信息.分子动力学(MD)模拟作为一种理论计算方法,近年来被广泛应用于碳水化合物的研究中.其能够提供碳水化合物分子构象以及相互作用的驱动力、结合能和作用位点等信息,是对真实试验结果的有效补充和深入挖掘.本文综述MD模拟的概念、软件和力场、一般流程以及新方法,结合实例,分析MD模拟在碳水化合物构象表征、聚集行为以及加工过程对碳水化合物的影响等研究中发挥的关键作用,阐述其在解析碳水化合物与其它组分相互作用机制方面的巨大潜力,以期为深入解析碳水化合物的构效关系,提高其应用效率提供理论参考.
Molecular Dynamics Simulation and Its Application in Carbohydrate Research:A Review
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.

molecular dynamics simulationcarbohydratesconformational dynamicsinteractions

于桐桐、饶雷、赵靓、王永涛、廖小军

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中国农业大学食品科学与营养工程学院 国家果蔬加工工程技术研究中心农业农村部果蔬加工重点实验室 食品非热加工北京市重点实验室 北京 100083

分子动力学模拟 碳水化合物 构象动力学 相互作用

国家自然科学基金

31871818

2024

中国食品学报
中国食品科学技术学会

中国食品学报

CSTPCD北大核心EI
影响因子:1.079
ISSN:1009-7848
年,卷(期):2024.24(3)
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