Abstract |
Molecular dynamics (MD) are performed in all-atom simulations of two polymer species based on polythiophene. In one case the amphiphilic polymer forms a monolayer interface between a vacuum and an aqueous layer containing ions. The electroactive nature of the polymer is invoked by conferring a negative charge on it to compensate for charge imbalance in the Na(+) and Cl(-) concentrations of the aqueous layer. The effects of hydrostatic pressure and charge imbalance on the stability of the monolayer are investigated. In another simulation a polythiophene oligomer is wound into a helix where it serves as an ion channel between two aqueous regions on both sides of a phospholipid bilayer membrane.
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Authors | D A Morton-Blake, Darren Leith |
Journal | Annals of the New York Academy of Sciences
(Ann N Y Acad Sci)
Vol. 1161
Pg. 105-16
(Apr 2009)
ISSN: 1749-6632 [Electronic] United States |
PMID | 19426310
(Publication Type: Journal Article)
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