Attractions, Water Structure, and Thermodynamics of Hydrophobic Polymer Collapse

We explore the prospects of a perturbation approach for predicting how weak attractive interactions affect collapse thermodynamics of hydrophobic polymers in water. Specifically, using molecular dynamics simulations of model polymers in explicit water, we show that the hydration structure is sensitive to the strength of the van der Waals attractions but that the hydration contribution to the potential of mean force for collapse is not. We discuss how perturbation theory ideas developed for small spherical apolar solutes need to be modified in order to account for the effect of attractions on the conformational equilibria of polymers.

@article{goel2008attractions,
  title   = {Attractions, water structure, and thermodynamics of hydrophobic polymer collapse},
  author  = {Goel, Gaurav and Athawale, Manoj V and Garde, Shekhar and Truskett, Thomas M},
  journal = {The Journal of Physical Chemistry B},
  volume  = {112},
  number  = {42},
  pages   = {13193--13196},
  year    = {2008},
  doi     = {10.1021/jp806993b}
}