模拟计算在胶原蛋白及其衍生物研究中的应用  

Advances of Computer Simulations in The Study of Collagen and Its Derivative Peptides

作　　者：李旺书 张竹青 Li Wangshu;Zhang Zhuqing(University of Chinese Academy of Sciences,Beijing 100049)

机构地区：[1]中国科学院大学,北京100049

出　　处：《明胶科学与技术》2023年第3期144-150,共7页The Science and Technology of Gelatin

摘　　要：胶原蛋白是高等动物中最丰富的蛋白质,其不同程度的水解生成明胶及多肽水解物。胶原蛋白、明胶及水解多肽,以及具有相似序列特征的胶原蛋白样肽/胶原蛋白模拟肽,因来源丰富、高生物相容性和可降解性等优点,在食品、材料及医疗等多个领域具有广泛的应用前景,也成为近年来研究的热点。随着计算机技术的快速发展,模拟计算方法在胶原蛋白及其衍生物的研究中发挥了重要作用。本文总结了近年来模拟计算中分子动力学和分子对接方法在胶原蛋白折叠机理解释、胶原肽设计、相关致病机制的理解与药物设计等方面的研究进展.Collagen is the most abundant protein in higher animals.It can undergo varying degrees of hydrolysis to produce gelatin and peptide hydrolysates.Collagen,gelatin,and various hydrolyzed peptides,along with collagen-like peptides/collagenmimetic peptides with similar sequence characteristics,have wide-ranging potential applications in diverse fields such as food,materials,and medicine due to their advantages of rich sources,high biocompatibility and degradability,and attract much attention in recent research.With the rapid development of computer technology,computational simulations have played a significant role in the investigation of collagen and its derivatives.In this review,we summarize recent advances in the application of molecular dynamics and molecular docking in the research of collagen folding mechanisms,collagen peptide design,mechanism of related diseases and drug design.

关 键 词：胶原 胶原肽 模拟计算 分子动力学 分子对接 

分 类 号：TQ431[化学工程]