Insertion and expulsion mechanism of an amphiphile in a membrane mimetic
Author
dc.contributor.author
Ruiz Fernandez., A. R.
Admission date
dc.date.accessioned
2018-07-31T20:05:35Z
Available date
dc.date.available
2018-07-31T20:05:35Z
Publication date
dc.date.issued
2018
Cita de ítem
dc.identifier.citation
Journal of Physical Chemistry C Volumen: 122 Número: 2 Páginas: 1192-1196
es_ES
Identifier
dc.identifier.other
10.1021/acs.jpcc.7b09694
Identifier
dc.identifier.uri
https://repositorio.uchile.cl/handle/2250/150499
Abstract
dc.description.abstract
A theoretical study, validated with experimental data, on the mechanism of insertion/expulsion of an amphiphile from its aggregate is presented. Using molecular dynamics (MD), the equilibrium of tetradecyltrimethylammonium (TTA(+)) between the aqueous phase and a bilayer, with TTA(+) as the main component, was simulated. In order to be inserted, the first interaction of TTA(+) with the bilayer is with the hydrophobic chain, and more importantly, before any interaction, TTA(+) has to adopt a stretched conformation along with a perpendicular orientation with respect to the aggregate surface. Otherwise, insertion fails and the amphiphile goes back into the bulk water phase. This conformation and orientation remains unmodified during the insertion and expulsion processes. Thus, this mechanism can be called the "dive in mechanism".