Determination of energies and sites of binding of PFOA and PFOS to human serum albumin.

@article{Salvalaglio2010DeterminationOE,
  title={Determination of energies and sites of binding of PFOA and PFOS to human serum albumin.},
  author={Matteo Salvalaglio and Isabella Muscionico and Carlo Cavallotti},
  journal={The journal of physical chemistry. B},
  year={2010},
  volume={114 46},
  pages={14860-74}
}
Structure and energies of the binding sites of perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS) to human serum albumin (HSA) were determined through molecular modeling. The calculations consisted of a compound approach based on docking, followed by molecular dynamics simulations and by the estimation of the free binding energies adopting WHAM-umbrella sampling and semiempirical methodologies. The binding sites so determined are common either to known HSA fatty acids sites or… CONTINUE READING
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