Phase Behavior of a Lattice Hydrophobic Oligomer in Explicit Water

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...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2012-08, Vol.116 (31), p.9540-9548
Main Authors: Romero-Vargas Castrillón, Santiago, Matysiak, Silvina, Stillinger, Frank H, Rossky, Peter J, Debenedetti, Pablo G
Format: Article
Language:English
Subjects:
Collapse
Computer Simulation
Density
Hydrophobic and Hydrophilic Interactions
Lattices
Models, Chemical
Models, Molecular
Oligomers
Phase diagrams
Phase Transition
Protein Denaturation
Protein Folding
Proteins - chemistry
Solvents
Thermodynamics
Three dimensional models
Water - chemistry
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Summary: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.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp3039237