Molecular dynamics simulation of water adsorbed on ice nucleation protein

Daisuke Murakami, Kenji Yasuoka

研究成果: Chapter

抜粋

An ice nucleation protein induces phase transition from liquid water to ice in the air. A specific hydrophilic surface of the protein may have an influence on the network of hydrogen bonds between water molecules adsorbing onto the protein. However, microscopic characteristics of the ice nucleation protein and the behavior of water molecules on the protein have not been clarified. Therefore, molecular dynamics simulations of a system consisting of water and an ice nucleation protein was used to clarify some dynamics in the atomic level. As a result, there were some differences between simulation predictions of water clusters adsorbed on the ice nucleation protein and the conventional percolation theory. It was found that finite clusters tend to be localized on the surface and trappedby sites of the protein. The initial results suggested the need for study on another type of hydrophilic protein and weaker hydrophilicity. The results pointed out the fact that the hydrophilicity of the ice nucleation protein influenced the formation of the water network that water clusters adsorbed on the ice nucelation protein tend to be localized.

元の言語English
ホスト出版物のタイトルMolecular Dynamics of Nanobiostructures
出版者Nova Science Publishers, Inc.
ページ163-177
ページ数15
ISBN(印刷物)9781613243206
出版物ステータスPublished - 2013 1 1

    フィンガープリント

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Physics and Astronomy(all)
  • Chemistry(all)

これを引用

Murakami, D., & Yasuoka, K. (2013). Molecular dynamics simulation of water adsorbed on ice nucleation protein. : Molecular Dynamics of Nanobiostructures (pp. 163-177). Nova Science Publishers, Inc..