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Structure and dynamics of one-dimensional ionic solutions in biological transmembrane channels.

By A Skerra and J Brickmann

Abstract

The structure and dynamics of solvated alkali metal cations in transmembrane channels are treated using the molecular dynamics simulation technique. The simulations are based on a modified Fischer-Brickmann model (Fischer, W., and J. Brickmann, 1983, Biophys. Chem., 18:323-337) for gramicidin A-type channels. The trajectories of all particles in the channel as well as two-dimensional pair correlation functions are analyzed. It is found from the analysis of the stationary simulation state that one-dimensional solvation complexes are formed and that the number of water molecules in the channel varies for different alkali metal cations

Topics: Research Article
OAI identifier: oai:pubmedcentral.nih.gov:1330030
Provided by: PubMed Central
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