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Interdisciplinary Center for Scientific Computing (IWR), Universität Heidelberg, 69120 Heidelberg, Germany
Correspondence: Address reprint requests to Jeremy C. Smith, Interdisciplinary Center for Scientific Computing (IWR), Im Neuenheimer Feld 368, Universität Heidelberg, 69120 Heidelberg, Germany.
Experimental and computer simulation studies have revealed the presence of a glasslike transition in the internal dynamics of hydrated proteins at 
200 K involving an increase of the amplitude of anharmonic dynamics. This increase in flexibility has been correlated with the onset of protein activity. Here, we determine the driving force behind the protein transition by performing molecular dynamics simulations of myoglobin surrounded by a shell of water. A dual heatbath method is used with which, in any given simulation, the protein and solvent are held at different temperatures, and sets of simulations are performed varying the temperature of the components. The results show that the protein transition is driven by a dynamical transition in the hydration water that induces increased fluctuations primarily in side chains in the external regions of the protein. The water transition involves activation of translational diffusion and occurs even in simulations where the protein atoms are held fixed.
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