Phase behavior of a lattice hydrophobic oligomer in explicit water

J Phys Chem B. 2012 Aug 9;116(31):9540-8. doi: 10.1021/jp3039237. Epub 2012 Jul 23.

Abstract

We investigate the thermodynamics of hydrophobic oligomer collapse using a water-explicit, three-dimensional lattice model. The model captures several aspects of protein thermodynamics, including the emergence of cold- and thermal-unfolding, as well as unfolding at high solvent density (a phenomenon akin to pressure-induced denaturation). We show that over a range of conditions spanning a ≈14% increase in solvent density, the oligomer transforms into a compact, strongly water-penetrated conformation at low temperature. This contrasts with thermal unfolding at high temperature, where the system "denatures" into an extended random coil conformation. We report a phase diagram for hydrophobic collapse that correctly captures qualitative aspects of cold and thermal unfolding at low to intermediate solvent densities.

Publication types

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

MeSH terms

  • Computer Simulation
  • Hydrophobic and Hydrophilic Interactions
  • Models, Chemical
  • Models, Molecular
  • Phase Transition
  • Protein Denaturation
  • Protein Folding
  • Proteins / chemistry*
  • Thermodynamics
  • Water / chemistry*

Substances

  • Proteins
  • Water