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

A. Skerra; J. Brickmann

doi:10.1016/S0006-3495(87)83424-0

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

A. Skerra, J. Brickmann

Chair of Biological Chemistry

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

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.

Original language	English
Pages (from-to)	969-976
Number of pages	8
Journal	Biophysical Journal
Volume	51
Issue number	6
DOIs	https://doi.org/10.1016/S0006-3495(87)83424-0
State	Published - 1987

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title = "Structure and dynamics of one-dimensional ionic solutions in biological transmembrane channels",

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.",

author = "A. Skerra and J. Brickmann",

note = "Funding Information: We thank Dr. Wolfgang Stephan for helpful comments and carefully reading the manuscript. A. Skerra thanks the Studienstiftung des Deutschen Volkes for financial support. This work was also supported by the Bundesminister fur Forschung und Technologie, Bonn, and the Fonds der Chemischen Industrie, Frankfurt.",

year = "1987",

doi = "10.1016/S0006-3495(87)83424-0",

language = "English",

volume = "51",

pages = "969--976",

journal = "Biophysical Journal",

issn = "0006-3495",

publisher = "Elsevier B.V.",

number = "6",

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TY - JOUR

T1 - Structure and dynamics of one-dimensional ionic solutions in biological transmembrane channels

AU - Skerra, A.

AU - Brickmann, J.

N1 - Funding Information: We thank Dr. Wolfgang Stephan for helpful comments and carefully reading the manuscript. A. Skerra thanks the Studienstiftung des Deutschen Volkes for financial support. This work was also supported by the Bundesminister fur Forschung und Technologie, Bonn, and the Fonds der Chemischen Industrie, Frankfurt.

PY - 1987

Y1 - 1987

N2 - 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.

AB - 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.

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U2 - 10.1016/S0006-3495(87)83424-0

DO - 10.1016/S0006-3495(87)83424-0

M3 - Article

C2 - 2440485

AN - SCOPUS:0023358088

SN - 0006-3495

VL - 51

SP - 969

EP - 976

JO - Biophysical Journal

JF - Biophysical Journal

IS - 6

ER -

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

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