Molecular dynamics simulation of water adsorbed on ice nucleation protein

Daisuke Murakami, Kenji Yasuoka

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

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 trapped by 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.

Original languageEnglish
Title of host publicationMolecular Dynamics of Nanobiostructures
PublisherNova Science Publishers, Inc.
Pages163-177
Number of pages15
ISBN (Electronic)9781536113181
ISBN (Print)9781613243206
Publication statusPublished - 2012 Jan 1

Fingerprint

Ice
Molecular dynamics
Nucleation
Proteins
Computer simulation
Water
Hydrophilicity
Molecules
Hydrogen bonds
Phase transitions
Liquids
Air

Keywords

  • Ice nucleation protein
  • Molecular dynamics simulation
  • Water

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Murakami, D., & Yasuoka, K. (2012). Molecular dynamics simulation of water adsorbed on ice nucleation protein. In Molecular Dynamics of Nanobiostructures (pp. 163-177). Nova Science Publishers, Inc..

Molecular dynamics simulation of water adsorbed on ice nucleation protein. / Murakami, Daisuke; Yasuoka, Kenji.

Molecular Dynamics of Nanobiostructures. Nova Science Publishers, Inc., 2012. p. 163-177.

Research output: Chapter in Book/Report/Conference proceedingChapter

Murakami, D & Yasuoka, K 2012, Molecular dynamics simulation of water adsorbed on ice nucleation protein. in Molecular Dynamics of Nanobiostructures. Nova Science Publishers, Inc., pp. 163-177.
Murakami D, Yasuoka K. Molecular dynamics simulation of water adsorbed on ice nucleation protein. In Molecular Dynamics of Nanobiostructures. Nova Science Publishers, Inc. 2012. p. 163-177
Murakami, Daisuke ; Yasuoka, Kenji. / Molecular dynamics simulation of water adsorbed on ice nucleation protein. Molecular Dynamics of Nanobiostructures. Nova Science Publishers, Inc., 2012. pp. 163-177
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