title: Phase behavior of a lattice hydrophobic oligomer in explicit water.
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.
authors: Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA. santiago.romero-vargas@yale.edu
authors: Santiago
authors: S
authors: Romero-Vargas Castrillón
authors: Silvina
authors: S
authors: Matysiak
authors: Frank H
authors: FH
authors: Stillinger
authors: Peter J
authors: PJ
authors: Rossky
authors: Pablo G
authors: PG
authors: Debenedetti
mesh_terms: D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D008958:Models, Molecular; D044367:Phase Transition; D011489:Protein Denaturation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D011506:Proteins; D014867:Water