Molecular Dynamics Simulation Study on Interaction of Nanoparticle with Cell Membrane

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  • NAKAMURA Hideya
    大阪府立大学 大学院工学研究科 物質化学系専攻 化学工学分野

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  • ナノ粒子と細胞膜の相互作用の分子動力学シミュレーション
  • ナノ リュウシ ト サイボウマク ノ ソウゴ サヨウ ノ ブンシ ドウリキガク シミュレーション

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Abstract

<p>Nanoparticles have been attracting much attention as a key material for new biomedical and pharmaceutical applications. For success in these applications, the nanoparticles are required to translocate across the cell membrane and to reach to inside of the cell. In this article, our computational studies regarding the permeation of nanoparticles across cell membrane were presented. Firstly, an all-atomistic molecular dynamics simulation study on the interaction of fullerenol C60(OH)n with the cell membrane was presented. Permeability of various C60(OH)n with different number of OH groups was investigated by a simple one-dimensional stochastic modeling based on a thermodynamic analysis derived from MD simulation. Secondly, permeation of cationic gold nanoparticle across a cell membrane under an external electric field was simulated by means of a coarse-grained molecular dynamics. We found a unique permeation pathway: when a weak electric field was applied the NP directly permeated across cell membrane without membrane disruption, suggesting that by controlling an external electric field NPs can be directly delivered into the cell with less cellular damage.</p>

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