Molecular dynamics simulations were performed to analysis dynamics and structure of water molecules during thermal unfolding process. Some water characters such as diffusion coefficient and radial distribution function were used to trace water behavior during protein unfolding. Water diffusion coefficients at 5 Å around considered protein were determined in presence of four different temperatures. Radial distribution function analyses were done around residues with large solvent accessible surface area at all temperatures. Radial distribution function analyses demonstrate that some water molecules around specific residues can participate in unfolding process via disruption of hydrogen bonds.

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