Continuum electrostatics fails to describe ion permeation in the gramicidin channel.

Abstract:

:We investigate the validity of continuum electrostatics in the gramicidin A channel using a recently determined high-resolution structure. The potential and electric field acting on ions in and around the channel are computed by solving Poisson's equation. These are then used in Brownian dynamics simulations to obtain concentration profiles and the current passing through the channel. We show that regardless of the effective dielectric constant used for water in the channel or the channel protein, it is not possible to reproduce all the experimental data on gramicidin A; thus, continuum electrostatics cannot provide a valid framework for the description of ion dynamics in gramicidin channels. Using experimental data and molecular dynamics simulations as guides, we have constructed potential energy profiles that can satisfactorily describe the available physiological data. These profiles provide useful benchmarks for future potential of mean force calculations of permeating ions from molecular dynamics simulations of gramicidin A. They also offer a convenient starting point for studying structure-function relationships in modified gramicidin channels.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Edwards S,Corry B,Kuyucak S,Chung SH

doi

10.1016/S0006-3495(02)73905-2

subject

Has Abstract

pub_date

2002-09-01 00:00:00

pages

1348-60

issue

3

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(02)73905-2

journal_volume

83

pub_type

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