Journal Article

FZJ-2015-03617

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Localizing the Charged Side Chains of Ion Channels within the Crowded Charge Models

Finnerty, J. J.GRS* ; Eisenberg, R. ; Carloni, P. (Corresponding Author)FZJ*

2013
American Chemical Society (ACS) Washington, DC

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Please use a persistent id in citations: doi:10.1021/ct300768j

Abstract: The simplified coarse grained models of selectivity of Nonner and co-workers predict ion selectivity for a variety of different ion channels. The model includes the charged atoms of the channel’s charged residues and permeant ions. However its MC implementation does not take advantage of the increasingly large body of structural information available. Here, we introduce the location of the channel’s charged residues into the model’s Hamiltonian. In the DEKA Na+ channel, this allows us to correlate the lysine’s topological location directly with the predicted selectivity. In the NanC channel, from Escherichia coli, the dramatic variation in the resulting ion population predicts novel selectivity regions and binding sites that can be directly correlated with structural information. These results have well-defined thermodynamic properties that are significantly modified by structural detail allowing new insights with molecular detail.

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Contributing Institute(s):

1. GRS (GRS)
2. Computational Biomedicine (IAS-5)

Research Program(s):

1. 899 - ohne Topic (POF2-899) (POF2-899)

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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