Molecular simulation of the concentration-dependent interaction of hydrophobic drugs with model cellular membranes.

@article{Kang2014MolecularSO,
  title={Molecular simulation of the concentration-dependent interaction of hydrophobic drugs with model cellular membranes.},
  author={Myungshim Kang and Sharon M Loverde},
  journal={The journal of physical chemistry. B},
  year={2014},
  volume={118 41},
  pages={
          11965-72
        }
}
We report here the interactions between a hydrophobic drug and a model cellular membrane at the molecular level using all-atom molecular dynamics simulations of paclitaxel, a hydrophobic cancer drug. The calculated free energy of a single drug across the bilayer interface displays a minimum in the outer hydrophobic zone of the membrane. The transfer free energy shows excellent agreement with reported experimental data. In two sets of long-time simulations of high concentrations of drug in the… CONTINUE READING
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SHOWING 1-10 OF 62 REFERENCES

Simulations of the Interactions of Medicinal Plant Extracts and Drugs with Lipid Bilayer Membranes

  • S. M. Loverde
  • FEBS J
  • 2013

CHARMM Force Field for Polyunsaturated Fatty Acid Chains

  • E. Neria, S. Fischer, M. Karplus
  • J. Phys. Chem. B
  • 2012

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