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Ionic partition and transport in multi-ionic channels: A Molecular Dynamics Simulation study of the OmpF bacterial porin | | Jordi Faraudo
; Carles Calero
; Marcel Aguilella-Arzo
; | | Date: |
3 Jun 2010 | | Abstract: | We performed all-atom molecular dynamics simulations studying the partition
of ions and the ionic current through the bacterial porin OmpF and two selected
mutants. The study is motivated by new interesting experimental findings
concerning their selectivity and conductance behaviour at neutral pH. The
mutations considered here are designed to study the effect of removal of
negative charges present in the constriction zone of the wild type OmpF channel
(which contains on one side a cluster with three positive residues and on the
other side two negatively charged residues). Our results show that these
mutations induce an exclusion of cations from the constriction zone of the
channel, substantially reducing the flow of cations. In fact, the partition of
ions inside the mutant channels is strongly inhomogeneous, with regions
containing excess of cations and regions containing excess of anions.
Interestingly, the overall number of cations inside the channel is larger than
the number of anions in the two mutants, as in the OmpF wild type channel. We
found that the differences in ionic charge inside these channels are justified
by the differences in electric charge between the wild type OmpF and the
mutants, following an electroneutral balance. | | Source: | arXiv, 1006.0623 | | Services: | Forum | Review | PDF | Favorites | |
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