Molecular dynamics simulation of interaction between nanorod and phospholipid molecules bilayer

doi:10.1088/1674-1056/ac6ed8

中国物理B ›› 2023, Vol. 32 ›› Issue (1): 16201-016201.doi: 10.1088/1674-1056/ac6ed8

Molecular dynamics simulation of interaction between nanorod and phospholipid molecules bilayer

Xin Wang(王鑫), Xiang-Qin Li(李香琴)^†, Tian-Qing Liu(刘天庆)^‡, Li-Dan Zhao(赵丽丹), Ke-Dong Song(宋克东), and Dan Ge(葛丹)

School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China

收稿日期:2022-02-13 修回日期:2022-04-10 接受日期:2022-05-12 出版日期:2022-12-08 发布日期:2023-01-03
通讯作者: Xiang-Qin Li, Xiang-Qin Liu E-mail:xiangqinli@163.com;liutq@dlut.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 21676041).

Molecular dynamics simulation of interaction between nanorod and phospholipid molecules bilayer

Xin Wang(王鑫), Xiang-Qin Li(李香琴)^†, Tian-Qing Liu(刘天庆)^‡, Li-Dan Zhao(赵丽丹), Ke-Dong Song(宋克东), and Dan Ge(葛丹)

School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China

Received:2022-02-13 Revised:2022-04-10 Accepted:2022-05-12 Online:2022-12-08 Published:2023-01-03
Contact: Xiang-Qin Li, Xiang-Qin Liu E-mail:xiangqinli@163.com;liutq@dlut.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 21676041).

1. 附件.pdf(1271KB)

摘要/Abstract

摘要： Natural and artificially prepared nanorods' surfaces have proved to have good bactericidal effect and self-cleaning property. In order to investigate whether nanorods can kill the enveloped virus, like destroying bacterial cell, we study the interaction between nanorods and virus envelope by establishing the models of nanorods with different sizes as well as the planar membrane and vesicle under the Dry Martini force field of molecular dynamics simulation. The results show that owing to the van der Waals attraction between nanorods and the tail hydrocarbon chain groups of phospholipid molecules, the phospholipid molecules on virus envelope are adsorbed to nanorods on a large scale. This process will increase the surface tension of lipid membrane and reduce the order of lipid molecules, resulting in irreparable damage to planar lipid membrane. Nanorods with different diameters have different effects on vesicle envelope, the larger the diameter of nanorod, the weaker the van der Waals effect on the unit cross-sectional area is and the smaller the degree of vesicle deformation. There is synergy between the nanorods in the nanorod array, which can enhance the speed and scale of lipid adsorption. The vesicle adsorbed in the array are difficult to desorb, and even if desorbed, vesicle will be seriously damaged. The deformation rate of the vesicle adsorbed in the nanorod array exceeds 100%, implying that the nanorod array has a strong destructive effect on the vesicle. This preliminarily proves the feasibility of nanorod array on a surface against enveloped virus, and provides a reference for the design of corresponding nanorods surface.

关键词: nanorods surface, enveloped virus, lipids adsorption, vesicle deformation

Abstract: Natural and artificially prepared nanorods' surfaces have proved to have good bactericidal effect and self-cleaning property. In order to investigate whether nanorods can kill the enveloped virus, like destroying bacterial cell, we study the interaction between nanorods and virus envelope by establishing the models of nanorods with different sizes as well as the planar membrane and vesicle under the Dry Martini force field of molecular dynamics simulation. The results show that owing to the van der Waals attraction between nanorods and the tail hydrocarbon chain groups of phospholipid molecules, the phospholipid molecules on virus envelope are adsorbed to nanorods on a large scale. This process will increase the surface tension of lipid membrane and reduce the order of lipid molecules, resulting in irreparable damage to planar lipid membrane. Nanorods with different diameters have different effects on vesicle envelope, the larger the diameter of nanorod, the weaker the van der Waals effect on the unit cross-sectional area is and the smaller the degree of vesicle deformation. There is synergy between the nanorods in the nanorod array, which can enhance the speed and scale of lipid adsorption. The vesicle adsorbed in the array are difficult to desorb, and even if desorbed, vesicle will be seriously damaged. The deformation rate of the vesicle adsorbed in the nanorod array exceeds 100%, implying that the nanorod array has a strong destructive effect on the vesicle. This preliminarily proves the feasibility of nanorod array on a surface against enveloped virus, and provides a reference for the design of corresponding nanorods surface.

Key words: nanorods surface, enveloped virus, lipids adsorption, vesicle deformation

中图分类号: (Mechanical properties of nanoscale systems)

62.25.-g

31.15.at (Molecule transport characteristics; molecular dynamics; electronic structure of polymers) 42.62.Be (Biological and medical applications)

Xin Wang(王鑫), Xiang-Qin Li(李香琴), Tian-Qing Liu(刘天庆), Li-Dan Zhao(赵丽丹), Ke-Dong Song(宋克东), and Dan Ge(葛丹). Molecular dynamics simulation of interaction between nanorod and phospholipid molecules bilayer[J]. 中国物理B, 2023, 32(1): 16201-016201.

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Molecular dynamics simulation of interaction between nanorod and phospholipid molecules bilayer

Molecular dynamics simulation of interaction between nanorod and phospholipid molecules bilayer

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