| Janus石墨烯量子点在生物膜中的输运行为：分子动力学模拟 |
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| 引用本文： | 刘洪超,陈苏航,段先力,吴凡,徐小飞,宋先雨,赵双良,刘洪来. Janus石墨烯量子点在生物膜中的输运行为：分子动力学模拟[J]. 化工学报, 2022, 73(7): 2835-2843. DOI: 10.11949/0438-1157.20220330 |
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| 作者姓名： | 刘洪超 陈苏航 段先力 吴凡 徐小飞 宋先雨 赵双良 刘洪来 |
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| 作者单位： | 1.重庆三峡学院环境与化学工程学院，三峡库区水环境演变与污染防治重庆市重点实验室，重庆 404020;2.华东理工大学化工学院，化学工程联合国家重点实验室，上海 200237;3.广西大学化学化工学院，广西石化资源加工与过程强化技术重点实验室，广西 南宁 530004;4.华东理工大学化学与分子工程学院，化学工程联合国家重点实验室，上海 200237 |
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| 基金项目： | 国家自然科学基金项目(22108022);重庆市自然科学基金面上项目(cstc2021jcyj-msxmX0005);万州市科技创新计划项目(wzstc20210310) |
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| 摘 要： | 作为纳米载体，石墨烯量子点已广泛应用于生物医药领域，然而对于异质结构的石墨烯量子点细胞膜内化路径研究不足。从空间异质性结构设计出发，构建了一系列不同氧化程度与空间异质分布的Janus石墨烯量子点。基于分子动力学模拟研究了不同结构的Janus石墨烯量子点跨膜输运行为，通过分析跨膜输运过程中的构型变化、分子间作用能量、溶剂可及面积等参数，发现Janus石墨烯量子点跨膜输运行为由亲水-亲油平衡、空间异质分布控制，且呈现外力牵引依赖性变化。本文在分子水平上系统研究了Janus石墨烯量子点与细胞膜相互作用规律，对其结构设计及生物医药应用提供理论指导。
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| 关 键 词： | 跨膜输运 Janus石墨烯量子点 分子动力学 热力学 |
| 收稿时间： | 2022-03-03 |
Transport behavior of Janus graphene quantum dots in biomembrane: a molecular dynamics simulation |
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| Hongchao LIU,Suhang CHEN,Xianli DUAN,Fan WU,Xiaofei XU,Xianyu SONG,Shuangliang ZHAO,Honglai LIU. Transport behavior of Janus graphene quantum dots in biomembrane: a molecular dynamics simulation[J]. Journal of Chemical Industry and Engineering(China), 2022, 73(7): 2835-2843. DOI: 10.11949/0438-1157.20220330 |
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| Authors: | Hongchao LIU Suhang CHEN Xianli DUAN Fan WU Xiaofei XU Xianyu SONG Shuangliang ZHAO Honglai LIU |
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| Abstract: | Graphene quantum dots (GQDs) are widely used in biomedicine as nanocarriers. However, there has been insufficient research conducted on the cellular internalization pathway of graphene quantum dots with heterostructures. Based on the spatial heterogeneity structure design, Janus GQDs with varying oxidation levels and spatial heterogeneity distributions are constructed. Through molecular dynamics simulations, the transmembrane transport behavior of Janus GQDs with different structures was studied by analyzing configuration changes, intermolecular interactions, and solvent-accessible surfaces during transmembrane transport. According to simulation results, the transmembrane transport behavior of Janus graphene quantum dots is determined by the hydrophilic-lipophilic balance and spatially heterogeneous distribution, also showing the pull force-dependent change. This paper systematically studies the interaction between Janus graphene quantum dots and cell membranes at the molecular level, and provides theoretical guidance for their structural design and biomedical applications. |
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| Keywords: | transmembrane transport Janus graphene quantum dots molecular dynamics thermodynamics |
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