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J Chem Phys. 2012 Aug 7;137(5):054303. doi: 10.1063/1.4739299.

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

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Department of Mechanical Engineering, Keio University, Yokohama, Kanagawa, Japan.


We performed molecular dynamics simulations of systems that consisted of the ice nucleation protein and the quasi-two-dimensional water cluster on it. The angle distributions, percolation probabilities, mean cluster sizes, cluster size distributions, and hydrogen bond relaxation times were analyzed. We concluded that the behavior of the water clusters on the ice nucleation protein was elaborately intertwined by the interaction between the ice nucleation protein and water, the interaction between the water molecules and the effect of temperature. The percolation probability and mean cluster size depended on the interactions and temperatures.

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