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

Abstract

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… (More)
DOI: 10.1021/jp5047613

Topics

9 Figures and Tables

Cite this paper

@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} }