title: Glass transition in biomolecules and the liquid-liquid critical point of water.
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.
authors.affiliation: Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215, USA.
authors.forename: Pradeep
authors.initials: P
authors.lastname: Kumar
authors.forename: Z
authors.initials: Z
authors.lastname: Yan
authors.forename: L
authors.initials: L
authors.lastname: Xu
authors.forename: M G
authors.initials: MG
authors.lastname: Mazza
authors.forename: S V
authors.initials: SV
authors.lastname: Buldyrev
authors.forename: S-H
authors.initials: SH
authors.lastname: Chen
authors.forename: S
authors.initials: S
authors.lastname: Sastry
authors.forename: H E
authors.initials: HE
authors.lastname: Stanley
mesh_terms: D003198:Computer Simulation; D004247:DNA / Q000737:chemistry*; D005898:Glass / Q000737:chemistry*; D008956:Models, Chemical; D009113:Muramidase / Q000737:chemistry*; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D004247:DNA; D009113:Muramidase