Hydrophobic interactions between methane and a nanoscopic pocket: three dimensional distribution of potential of mean force revealed by computer simulations.

@article{Setny2008HydrophobicIB,
  title={Hydrophobic interactions between methane and a nanoscopic pocket: three dimensional distribution of potential of mean force revealed by computer simulations.},
  author={Piotr Setny},
  journal={The Journal of chemical physics},
  year={2008},
  volume={128 12},
  pages={125105}
}
We consider a model system of methane molecule and a hemispherical, hydrophobic pocket of an 8 A radius, remaining together in aqueous environment. A spatial map of potential of mean force acting on methane molecule due to presence of pocket is constructed, based on a series of explicit solvent molecular dynamics simulations. A relation between free energy variations associated with methane translocations and accompanying changes in solvent density distribution is analyzed. A funnel-like area… CONTINUE READING