Hydration of hydrophobic biological porphyrins.

@article{Guizado2011HydrationOH,
  title={Hydration of hydrophobic biological porphyrins.},
  author={Teobaldo Ricardo Cuya Guizado and Sonia Renaux Wanderley Louro and Celia Anteneodo},
  journal={The Journal of chemical physics},
  year={2011},
  volume={134 5},
  pages={
          055103
        }
}
Explicit solvent, single solute molecular dynamics simulations of protoporphyrin IX and its Fe(2+) complex (heme) in water were performed. The relation of solute-solvent was examined through the spatial distribution functions of water molecules around the centroid of the porphyrin ring. A detailed description of the time-averaged structure of water surrounding the solutes as well as of its fluctuations is presented. 

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