C60对细胞膜潜在生物毒性的分子动力学模拟

计算物理 ›› 2020, Vol. 37 ›› Issue (4): 479-487.

C₆₀对细胞膜潜在生物毒性的分子动力学模拟

刘永智¹, 解立强¹, 梁盛德^1,2, 朱开礼³, 席忠红^1,4, 袁方强¹

1. 甘肃民族师范学院物理与水电工程系, 甘肃合作 747000;
2. 南京大学教育部近代声学重点实验室, 江苏南京 210093;
3. 甘肃民族师范学院化学与生命科学系, 甘肃合作 747000;
4. 西北师范大学物理与电子工程学院, 甘肃兰州 730070

收稿日期:2019-08-11 修回日期:2019-11-24 出版日期:2020-07-25 发布日期:2020-07-25
通讯作者: 解立强,E-mail:xielirui@163.com
作者简介:刘永智(1977-),副教授,从事理论物理研究,E-mail:farlover2005@163.com
基金资助:
甘肃省高校科研项目（2016B-107）、陇原青年创新人才扶持计划（2014C-74）、甘肃民族师范学院校长科研基金（GSNUXM16-10，16-11）资助项目

Potential Biotoxicity of Fullerene C₆₀ on Cell Membrane: Molecular Dynamics Simulation

LIU Yongzhi¹, XIE Liqiang¹, LIANG Shengde^1,2, ZHU Kaili³, XI Zhonghong^1,4, YUAN Fangqiang¹

1. Department of Physics and Hydraulic Engineering, Gansu Normal University for Nationalities, Hezuo, Gansu 747000, China;
2. Key Laboratory of Modern Acoustics, Ministry of Education, Institute of Acoustics, Nanjing University, Nanjing, Jiangsu 210093, China;
3. Department of Chemistry and Life Sciences, Gansu Normal University for Nationalities, Hezuo, Gansu 747000, China;
4. College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou, Gansu 730070, China

Received:2019-08-11 Revised:2019-11-24 Online:2020-07-25 Published:2020-07-25

摘要/Abstract

摘要： 利用粗粒化分子动力学模拟研究富勒烯C₆₀分子与磷脂双层膜的相互作用.研究其在水溶液中的聚集行为，考察聚集体与磷脂平面双层膜相互作用，发现聚集体可以直接插入磷脂双层膜，而不是内吞或胞饮作用.插入膜过程中会导致磷脂分子的跨膜反转及水分子的跨膜运动.考察C₆₀与囊泡的相互作用，分析C₆₀的浓度对相互作用的影响，并给出实验上因不同的制备方法与过程而产生相互矛盾观察结果的原因，指出C₆₀分子生物毒性的潜在来源.研究结果对此类分子的医学应用具有指导意义.

关键词: 富勒烯, 磷脂膜, 分子模拟, 生物毒性

Abstract: Coarse-grained simulations were adopted to investigate interaction between fullerene C₆₀ cluster and lipid membranes. C₆₀ aggregates in water and their interaction with lipid membrane were investigated. It was found that the aggregate can penetrate the membrane directly instead of endocytosis and pinocytosis. The penetration caused transmembrane movement of lipid and water molecules. Interaction between C₆₀ molecules and small lipid vesicle was investigated and dependence on C₆₀ concentration was interpreted explicitly. Conflicting experimental observations due to different preparation methods and processes are also provided. Potential mechanism of the biotoxicity of fullerene was put forward. Our results are helpful in medical applications.

Key words: fullerene, lipid membrane, molecular simulation, biotoxicity

中图分类号:

O469
Q615

刘永智, 解立强, 梁盛德, 朱开礼, 席忠红, 袁方强. C₆₀对细胞膜潜在生物毒性的分子动力学模拟[J]. 计算物理, 2020, 37(4): 479-487.

LIU Yongzhi, XIE Liqiang, LIANG Shengde, ZHU Kaili, XI Zhonghong, YUAN Fangqiang. Potential Biotoxicity of Fullerene C₆₀ on Cell Membrane: Molecular Dynamics Simulation[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2020, 37(4): 479-487.

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C₆₀对细胞膜潜在生物毒性的分子动力学模拟

Potential Biotoxicity of Fullerene C₆₀ on Cell Membrane: Molecular Dynamics Simulation

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