Glass transition in biomolecules and the liquid-liquid critical point of water

Phys Rev Lett. 2006 Oct 27;97(17):177802. doi: 10.1103/PhysRevLett.97.177802. Epub 2006 Oct 27.

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 C_{P} 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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Computer Simulation
  • DNA / chemistry*
  • Glass / chemistry*
  • Models, Chemical
  • Muramidase / chemistry*
  • Temperature
  • Thermodynamics
  • Water / chemistry*

Substances

  • Water
  • DNA
  • Muramidase