Molecular dynamics simulation of water adsorbed on ice nucleation protein

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.