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.

10 Pages, 12 figures

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Cited by in corpus (23)

• Observation of Fragile-to-Strong Dynamic Crossover in Protein Hydration Water
• On the origins of apparent fragile-to-strong transition of protein hydration waters
• Experimental Evidence of Fragile-to-Strong Dynamic Crossover in DNA Hydration Water
• Predictions of Dynamic Behavior Under Pressure for Two Scenarios to Explain Water Anomalies
• Dynamical Behavior Near a Liquid-Liquid Phase Transition in Simulations of Supercooled Water
• Effect of water-wall interaction potential on the properties of nanoconfined water
• Inversion of Sequence of Diffusion and Density Anomalies in Core-Softened Systems
• Density profile of water confined in cylindrical pores in MCM-41 silica
• Core-Softened System With Attraction: Trajectory Dependence of Anomalous Behavior
• Absence of a Diffusion Anomaly in Water Perpendicular to Hydrophobic Nanoconfining Walls
• Pressure Effects in Supercooled Water: Comparison between a 2D Model of Water and Experiments for Surface Water on a Protein
• Water diffusion in carbon nanotubes: interplay between confinement, surface deformation and temperature
• Dynamical transition, hydrophobic interface, and the temperature dependence of electrostatic fluctuations in proteins
• Coherent X-ray Scattering Reveals Nanoscale Fluctuations in Hydrated Proteins
• Competing interactions near the liquid-liquid phase transition of core-softened water/methanol mixtures
• Non-affine heterogeneities and droplet fluctuations in an equilibrium crystalline solid
• Depth dependent dynamics in the hydration shell of a protein
• Influence of Surface Hydrophilicity and Hydration on the Rotational Relaxation of Supercooled Water on Graphene Oxide Surfaces
• The Widom line and noise power spectral analysis of a supercritical fluid
• The Boson peak in supercooled water
• Ordered and disordered dynamics in monolayers of rolling particles
• 2H and 13C NMR studies on the temperature-dependent water and protein dynamics in hydrated elastin, myoglobin and collagen
• More than one dynamic crossover in protein hydration water