5 research outputs found
Model for the hydration of non-polar compounds and polymers
We introduce an exactly solvable statistical-mechanical model of the
hydration of non-polar compounds, based on grouping water molecules in clusters
where hydrogen bonds and isotropic interactions occur; interactions between
clusters are neglected. Analytical results show that an effective strengthening
of hydrogen bonds in the presence of the solute, together with a geometric
reorganization of water molecules, are enough to yield hydrophobic behavior. We
extend our model to describe a non-polar homopolymer in aqueous solution,
obtaining a clear evidence of both ``cold'' and ``warm'' swelling transitions.
This suggests that our model could be relevant to describe some features of
protein folding.Comment: REVTeX, 6 pages, 3 figure
New insights into the effects of molecular weight and end group on the temperature-induced phase transition of poly(N-isopropylacrylamide) in water
Wang-Landau simulation of Gō model molecules
Gō-like models are one of the oldest protein modeling concepts in computational physics and have proven their value over and over for forty years. The essence of a Gō model is to define a native contact matrix for a well-defined low-energy polymer configuration, e.g., the native state in the case of proteins or peptides. Many different potential shapes and many different cut-off distances in the definition of this native contact matrix have been proposed and applied. We investigate here the physical consequences of the choice for this cut-off distance in the Gō models derived for a square-well tangent sphere homopolymer chain. For this purpose we are performing flat-histogram Monte Carlo simulations of Wang-Landau type, obtaining the thermodynamic and structural properties of such models over the complete temperature range. Differences and similarities with Gō models for proteins and peptides are discussed