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Abstract:
Using molecular dynamics simulations, we investigate the relation between the dynamic transitions of
biomolecules (lysozyme and DNA) and the dynamic and thermodynamic properties of hydration water.
We find that the dynamic transition of the macromolecules, sometimes called a ‘‘protein glass transition,’’
occurs at the temperature of dynamic crossover in the diffusivity of hydration water and also coincides
with the maxima of the isobaric specific heat CP and the temperature derivative of the orientational order
parameter. We relate these findings to the hypothesis of a liquid-liquid critical point in water. Our
simulations are consistent with the possibility that the protein glass transition results from crossing the
Widom line, which is defined as the locus of correlation length maxima emanating from the hypothesized
second critical point of water.
