Molecular dynamics simulation of quasi-two-dimensional water network on ice nucleation protein

Daisuke Murakami, Kenji Yasuoka

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

An ice nucleation protein induces a phase transition from liquid water to ice in air. A specific hydrophilic surface of the protein may have an influence on the network of hydrogen bonds touching on the protein. However, microscopic characteristics of the ice nucleation protein and behavior of water molecules on it have not been clarified. So we carried out molecular dynamics simulations in various quasi-two-dimensional densities of water molecules on the ice nucleation protein. The percolation threshold of water clusters was confirmed. Comparing another hydrophilic protein, the threshold density in both cases had nearly the same value. But percolation probabilities and mean cluster sizes near the threshold were different between both cases. Those results implied that the threshold density was consistent with the conventional theory, but the forming of water clusters near the threshold was influenced by the hydrophilicity on the ice nucleation protein

Original languageEnglish
Title of host publicationASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
Publication statusPublished - 2011
EventASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 - Honolulu, HI, United States
Duration: 2011 Mar 132011 Mar 17

Other

OtherASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
CountryUnited States
CityHonolulu, HI
Period11/3/1311/3/17

Fingerprint

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

ASJC Scopus subject areas

  • Energy Engineering and Power Technology

Cite this

Murakami, D., & Yasuoka, K. (2011). Molecular dynamics simulation of quasi-two-dimensional water network on ice nucleation protein. In ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011

Molecular dynamics simulation of quasi-two-dimensional water network on ice nucleation protein. / Murakami, Daisuke; Yasuoka, Kenji.

ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011. 2011.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Murakami, D & Yasuoka, K 2011, Molecular dynamics simulation of quasi-two-dimensional water network on ice nucleation protein. in ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011. ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011, Honolulu, HI, United States, 11/3/13.
Murakami D, Yasuoka K. Molecular dynamics simulation of quasi-two-dimensional water network on ice nucleation protein. In ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011. 2011
Murakami, Daisuke ; Yasuoka, Kenji. / Molecular dynamics simulation of quasi-two-dimensional water network on ice nucleation protein. ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011. 2011.
@inproceedings{5186d1e81b5545bb88e4ba4be7e14432,
title = "Molecular dynamics simulation of quasi-two-dimensional water network on ice nucleation protein",
abstract = "An ice nucleation protein induces a phase transition from liquid water to ice in air. A specific hydrophilic surface of the protein may have an influence on the network of hydrogen bonds touching on the protein. However, microscopic characteristics of the ice nucleation protein and behavior of water molecules on it have not been clarified. So we carried out molecular dynamics simulations in various quasi-two-dimensional densities of water molecules on the ice nucleation protein. The percolation threshold of water clusters was confirmed. Comparing another hydrophilic protein, the threshold density in both cases had nearly the same value. But percolation probabilities and mean cluster sizes near the threshold were different between both cases. Those results implied that the threshold density was consistent with the conventional theory, but the forming of water clusters near the threshold was influenced by the hydrophilicity on the ice nucleation protein",
author = "Daisuke Murakami and Kenji Yasuoka",
year = "2011",
language = "English",
isbn = "9780791838921",
booktitle = "ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011",

}

TY - GEN

T1 - Molecular dynamics simulation of quasi-two-dimensional water network on ice nucleation protein

AU - Murakami, Daisuke

AU - Yasuoka, Kenji

PY - 2011

Y1 - 2011

N2 - An ice nucleation protein induces a phase transition from liquid water to ice in air. A specific hydrophilic surface of the protein may have an influence on the network of hydrogen bonds touching on the protein. However, microscopic characteristics of the ice nucleation protein and behavior of water molecules on it have not been clarified. So we carried out molecular dynamics simulations in various quasi-two-dimensional densities of water molecules on the ice nucleation protein. The percolation threshold of water clusters was confirmed. Comparing another hydrophilic protein, the threshold density in both cases had nearly the same value. But percolation probabilities and mean cluster sizes near the threshold were different between both cases. Those results implied that the threshold density was consistent with the conventional theory, but the forming of water clusters near the threshold was influenced by the hydrophilicity on the ice nucleation protein

AB - An ice nucleation protein induces a phase transition from liquid water to ice in air. A specific hydrophilic surface of the protein may have an influence on the network of hydrogen bonds touching on the protein. However, microscopic characteristics of the ice nucleation protein and behavior of water molecules on it have not been clarified. So we carried out molecular dynamics simulations in various quasi-two-dimensional densities of water molecules on the ice nucleation protein. The percolation threshold of water clusters was confirmed. Comparing another hydrophilic protein, the threshold density in both cases had nearly the same value. But percolation probabilities and mean cluster sizes near the threshold were different between both cases. Those results implied that the threshold density was consistent with the conventional theory, but the forming of water clusters near the threshold was influenced by the hydrophilicity on the ice nucleation protein

UR - http://www.scopus.com/inward/record.url?scp=84860910874&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84860910874&partnerID=8YFLogxK

M3 - Conference contribution

SN - 9780791838921

BT - ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011

ER -