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Synthetic polymers and biomembranes. How do they interact?: Atomistic molecular dynamics simulation study of PEO in contact with a DMPC lipid bilayer

Lookup NU author(s): Dr Sandeep Pal

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Abstract

The understanding of interactions of poly(ethylene glycol) (PEG) or poly(ethylene oxide) (PEO) with biological interfaces has important technological application in industry and in medicine. In this paper, structural and dynamical properties of PEO at the dimyristoylphospatidylcholine (DMPC) bilayer/water interface have been investigated by molecular dynamics (MD) and steered molecular dynamics (SMD) simulations. The structural properties of a PEO chain in bulk water, at the water/vacuum interface, and in the presence of the membrane were compared with available experimental data. The presence of a barrier for the PEO penetration into the DMPC bilayer has been found. A qualitative estimation of the barrier provided a value equal to ∼19 kJ/mol, that is, 7 times the value of kT at 310 K. © 2006 American Chemical Society.

Publication metadata

Author(s): Pal S, Milano G, Roccatano D

Publication type: Article

Publication status: Published

Journal: Journal of Physical Chemistry B

Year: 2006

Volume: 110

Issue: 51

Pages: 26170-26179

ISSN (print): 1520-6106

ISSN (electronic): 1520-5207

Publisher: American Chemical Society

URL: http://dx.doi.org/10.1021/jp063418d

DOI: 10.1021/jp063418d

PubMed id: 17181272

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