Phase behavior of a lattice hydrophobic oligomer in explicit water

Santiago Romero-Vargas Castrillón, Silvina Matysiak, Frank H. Stillinger, Peter J. Rossky, Pablo G. Debenedetti

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2 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)9540-9548
Number of pages9
JournalJournal of Physical Chemistry B
Volume116
Issue number31
DOIs
StatePublished - Aug 9 2012

All Science Journal Classification (ASJC) codes

  • Materials Chemistry
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

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    Romero-Vargas Castrillón, S., Matysiak, S., Stillinger, F. H., Rossky, P. J., & Debenedetti, P. G. (2012). Phase behavior of a lattice hydrophobic oligomer in explicit water. Journal of Physical Chemistry B, 116(31), 9540-9548. https://doi.org/10.1021/jp3039237