表面修饰富勒烯的聚酰胺-胺树枝状分子与生物膜的相互作用研究

郭永坤; 王宛; 田文得; 陈康

doi:10.11777/j.issn1000-3304.2016.16039

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表面修饰富勒烯的聚酰胺-胺树枝状分子与生物膜的相互作用研究

研究论文 | 更新时间：2021-03-19

- 表面修饰富勒烯的聚酰胺-胺树枝状分子与生物膜的相互作用研究
- Computer Simulation of C₆₀-Grafted Polyamide-amine Dendrimers (PAMAM) Interacting with Membrane
- 高分子学报 2016年第10期页码：1418-1424
- 作者机构：
  
  苏州大学软凝聚态物理及交叉研究中心物理与光电能源学院苏州 215006
- 作者简介：
  
  田文得,E-mail:tianwende@suda.edu.cn Wen-de Tian,E-mail:tianwende@suda.edu.cn
  陈康,E-mail:kangchen@suda.edu.cn Kang Chen,E-mail:kangchen@suda.edu.cn
- 基金信息：
  
  国家自然科学基金(基金号21474074，21374073)
- DOI：10.11777/j.issn1000-3304.2016.16039
  中图分类号：
- 纸质出版日期：2016-10，
  
  收稿日期：2016-2-3，
  
  修回日期：2016-2-3，
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郭永坤, 王宛, 田文得, 陈康. 表面修饰富勒烯的聚酰胺-胺树枝状分子与生物膜的相互作用研究[J]. 高分子学报, 2016,(10):1418-1424.

Guo Yong-kun, Wang Wan, Tian Wen-de, Chen Kang. Computer Simulation of C₆₀-Grafted Polyamide-amine Dendrimers (PAMAM) Interacting with Membrane[J]. Acta Polymerica Sinica, 2016,(10):1418-1424.
郭永坤, 王宛, 田文得, 陈康. 表面修饰富勒烯的聚酰胺-胺树枝状分子与生物膜的相互作用研究[J]. 高分子学报, 2016,(10):1418-1424. DOI： 10.11777/j.issn1000-3304.2016.16039.

Guo Yong-kun, Wang Wan, Tian Wen-de, Chen Kang. Computer Simulation of C₆₀-Grafted Polyamide-amine Dendrimers (PAMAM) Interacting with Membrane[J]. Acta Polymerica Sinica, 2016,(10):1418-1424. DOI： 10.11777/j.issn1000-3304.2016.16039.

摘要

采用粗粒化的分子动力学模拟，研究了末端修饰富勒烯（C

）的聚酰胺-胺（PAMAM）树枝状分子在水溶液中的结构变化以及其与磷脂膜相互作用行为.发现修饰后的PAMAM分子大小随嫁接数目的增多而减小，而形状变化并不明显，分子仍是近球形结构；同时发现C

分子因疏水作用聚集在一起.与膜作用后，因C

分子插入到双层膜内，导致分子由球形稍微向椭球形改变，分子大小也稍微增大.同时发现PAMAM分子紧紧分布在磷脂膜表面，局域膜厚度变小.

Abstract

Understanding the interactions between polymer-nanoparticle conjugates and lipid membrane is important for optimization of their bio-functions.Here the coarse-grained molecular dynamics simulations are performed to investigate the behaviour of terminal-modified PAMAM dendrimers in aqueous solution and their interactions with membrane.MARTINI force field was used for C

PAMAM dendrimer

and DPPC/DPPG lipids.It was found that after C

molecules grafting

the radius of gyration of the PAMAM dendrimer in aqueous solution decreased monotonically with the number of C

grafted due to hydrophobicity of C

molecules.The cluster behaviour of C

s changed the structure of flexible PAMAM molecules of the third generation.However

the shape of modified PAMAM only showed a slight deviation from the non-modified one.After interacting with lipid membrane

the size did not monotonously change with the increase in terminal C

molecules.The shape of the PAMAM molecules changed from sphere-like to ellipsoid-like (the shape factor changed approximately from 0.015 to 0.06).This was because C

molecules penetrated into the lipid membrane due to the hydrophobic interaction

which was demonstrated by calculation of density profile of lipid heads and C

molecules.The penetration induced the improvement of membrane permeability characterized by a decrease in local thickness of the membrane.

关键词

树枝状分子富勒烯生物膜表面修饰计算机模拟

Keywords

DendrimersFullereneBio-membraneSurface modificationComputer simulations

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