MC-PHS: a Monte Carlo implementation of the primary hydration shell for protein folding and design.

@article{Kentsis2003MCPHSAM,
  title={MC-PHS: a Monte Carlo implementation of the primary hydration shell for protein folding and design.},
  author={Alex Kentsis and Mihaly Mezei and Roman Osman},
  journal={Biophysical journal},
  year={2003},
  volume={84 2 Pt 1},
  pages={
          805-15
        }
}
A primary hydration shell (PHS) approach is developed for Monte Carlo simulations of conformationally rich macromolecular systems in an environment that efficiently captures principal solvation effects. It has been previously demonstrated that molecular dynamics using PHS is an efficient method to study peptide structure and dynamics in aqueous solution. Here, we extend the PHS approach to Monte Carlo simulations, whereby a stable shell of water molecules is maintained with a flexible… CONTINUE READING

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