A connected-cluster of hydration around myoglobin: correlation between molecular dynamics simulations and experiment.

@article{Lounnas1994ACO,
  title={A connected-cluster of hydration around myoglobin: correlation between molecular dynamics simulations and experiment.},
  author={V Lounnas and B. Montgomery Pettitt},
  journal={Proteins},
  year={1994},
  volume={18 2},
  pages={133-47}
}
An analysis of a molecular dynamics simulation of metmyoglobin in an explicit solvent environment of 3,128 water molecules has been performed. Both statics and dynamics of the protein-solvent interface are addressed in a comparison with experiment. Three-dimensional density distributions, temperature factors, and occupancy weights are computed for the solvent by using the trajectory coordinates. Analysis of the hydration leads to the localization of more than 500 hydration sites distributed… CONTINUE READING

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