Computer Simulation of C<sub>60</sub>-Grafted Polyamide-amine Dendrimers (PAMAM) Interacting with Membrane

Guo Yong-kun; Wang Wan; Tian Wen-de; Chen Kang

doi:10.11777/j.issn1000-3304.2016.16039

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Computer Simulation of C₆₀-Grafted Polyamide-amine Dendrimers (PAMAM) Interacting with Membrane

Research Article | 更新时间：2021-03-19

- Computer Simulation of C₆₀-Grafted Polyamide-amine Dendrimers (PAMAM) Interacting with Membrane
- Acta Polymerica Sinica Issue 10, Pages: 1418-1424(2016)
- 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：
- 基金信息：
- DOI：10.11777/j.issn1000-3304.2016.16039
  CLC：
- Published：2016-10，
  
  Received：3 February 2016，
  
  Revised：3 February 2016，
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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 (10):1418-1424(2016)
DOI：

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 (10):1418-1424(2016) 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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Institute of New Carbon Materials, Taiyuan University of Technology

Key Laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology

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Computer Simulation of C60-Grafted Polyamide-amine Dendrimers (PAMAM) Interacting with Membrane

DOI：10.11777/j.issn1000-3304.2016.16039

摘要

Abstract

关键词

Keywords

references

Computer Simulation of C₆₀-Grafted Polyamide-amine Dendrimers (PAMAM) Interacting with Membrane