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首页> 外文期刊>International Journal of Heat and Mass Transfer >Coarse-grained molecular dynamics simulation of dendrimer transmembrane transport with temperature-dependent membrane phase states
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Coarse-grained molecular dynamics simulation of dendrimer transmembrane transport with temperature-dependent membrane phase states

机译：具有温度依赖性膜相位状态的树突式跨膜输送的粗粒分子动力学模拟

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摘要

Nanoparticles (NPs) have found widespread applications in biomedical fields, where their transmembrane transport is a fundamental mass transfer problem involved due to the natural physical barrier-membrane. Various factors have significant effects on the NP-membrane interaction, including NP properties, membrane structures and environment temperature. The body can experience a wide temperature range under the physiological and pathological conditions, which has significant effect on the membrane phase (i.e., fluid phase and gel phase). Understanding the effects of membrane phase on NP transmembrane process is crucial for NP design and their biomedical applications. In this study, we performed coarse-grained molecular dynamics (CGMD) simulations to investigate interactions between dendrimer and asymmetric membrane with different phases and cholesterol concentrations. Our simulation results show that the dendrimer can absorb to the surface of membrane with gel phase, while the dendrimer can insert into the membrane with fluid phase. The membrane features including dense and ordered packing of lipids, small area per lipid, large membrane thickness and bending modulus in the gel phase, bring difficulties for the membrane curvature and dendrimer insertion. The cholesterol in the membrane can improve the dendrimer-membrane interaction in the gel phase. Our study can extend the understanding of the dendrimer-membrane interaction mechanism at the molecular level, which would provide suggestions for the drug delivery and nanomedicine development.
机译：纳米颗粒（NPS）在生物医学领域中发现了广泛应用，其中它们的跨膜运输是由于自然物理屏障膜引起的基本传质问题。各种因素对NP膜相互作用具有显着影响，包括NP性质，膜结构和环境温度。体内可以在生理和病理条件下体验宽温度范围，这对膜相（即流体相和凝胶相）具有显着影响。了解膜相对NP跨膜过程的影响对于NP设计及其生物医学应用至关重要。在这项研究中，我们进行了粗粒化的分子动力学（CGMD）模拟，以研究具有不同阶段和胆固醇浓度的树枝状聚合物和不对称膜之间的相互作用。我们的仿真结果表明，树枝状聚合物可以用凝胶相吸收到膜的表面，而树枝状聚合物可以用流体相插入膜中。膜特征，包括致密和有序包装的脂质包装，凝胶相中的小面积，大膜厚度和弯曲模量，为膜曲率和树枝状聚合物插入带来困难。膜中的胆固醇可以改善凝胶相中的树枝状膜膜相互作用。我们的研究可以在分子水平上延长对树枝状膜相互作用机制的理解，这将为药物递送和纳米医生发育提供建议。

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  • 来源
    《International Journal of Heat and Mass Transfer》 |2020年第7期|119797.1-119797.9|共9页
  • 作者

    Xiaocong He; Zhongliang Gu; Lin Wang; Zhiguo Qu; Feng Xu;

  • 作者单位

    The Key Laboratory of Biomedical Information Engineering of Ministry of Education School of Life Science and Technology Xi'an Jiaotong University Xi'an 710049 PR China Bioinspired Engineering and Biomechanics Center (BEBC) Xi'an Jiaotong University Xi'an 710049 PR China;

    Department of Obstetrics and Gynaecology The Second Affiliated Hospital of Xi'an Jiaotong University Xi'an 710004 PR China;

    College of medicine Xi'an International University PR China;

    Key Laboratory of Thermo-Fluid Science and Engineering of Ministry of Education School of Energy and Power Engineering Xi'an Jiaotong University Xi'an 710049 PR China;

    The Key Laboratory of Biomedical Information Engineering of Ministry of Education School of Life Science and Technology Xi'an Jiaotong University Xi'an 710049 PR China Bioinspired Engineering and Biomechanics Center (BEBC) Xi'an Jiaotong University Xi'an 710049 PR China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Membrane; Temperature-dependent phase state; Nanoparticles; Drug delivery; Coarse-grained molecular dynamics simulation;

    机译：膜;温度依赖性相位状态;纳米粒子;药物递送;粗粒分子动力学模拟;

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