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.
journal_name
Ann N Y Acad Scijournal_title
Annals of the New York Academy of Sciencesauthors
Morton-Blake DA,Leith Ddoi
10.1111/j.1749-6632.2009.04095.xsubject
Has Abstractpub_date
2009-04-01 00:00:00pages
105-16eissn
0077-8923issn
1749-6632pii
NYAS04095journal_volume
1161pub_type
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