Mechanisms of passive ion permeation through lipid bilayers: insights from simulations.

Mechanisms of passive ion permeation through lipid bilayers: insights from simulations. Research Abstract Details 

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Mechanisms of passive ion permeation through lipid bilayers: insights from simulations. Abstract Text:

Harald L Tepper,Gregory A Voth,

Multistate empirical valence bond and classical molecular dynamics simulations were used to explore mechanisms for passive ion leakage through a dimyristoyl phosphatidylcholine lipid bilayer. In accordance with a previous study on proton leakage (Biophys. J. 2005, 88, 3095), it was found that the permeation mechanism must be a highly concerted one, in which ion, solvent, and membrane coordinates are coupled. The presence of the ion itself significantly alters the response of those coordinates, suggesting that simulations of transmembrane water structures without explicit inclusion of the ionic solute are insufficient for elucidating transition mechanisms. The properties of H(+), Na(+), OH(-), and bare water molecules in the membrane interior were compared, both by biased sampling techniques and by constructing complete and unbiased transition paths. It was found that the anomalous difference in leakage rates between protons and other cations can be largely explained by charge delocalization effects rather than the usual kinetic picture (Grotthuss hopping of the proton). Permeability differences between anions and cations through phosphatidylcholine bilayers are correlated with suppression of favorable membrane breathing modes by cations.

Mechanisms of passive ion permeation through lipid bilayers: insights from simulations. Publishing Authors By Initials

HL Tepper,GA Voth,

For similar chemical actions and uses: specialty uses of chemicals: solvents research abstracts see: chemical actions and uses: specialty uses of chemicals: solvents research

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Mechanisms of passive ion permeation through lipid bilayers: insights from simulations. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: The journal of physical chemistry. B

VOLUME: 110

Page Numbers: 21327-37

Journal Abbreviation:

ISSN: 1520-6106

DAY: 26

MONTH: Oct

YEAR: 2006

Mechanisms of passive ion permeation through lipid bilayers: insights from simulations. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 101157530

Mechanisms of passive ion permeation through lipid bilayers: insights from simulations. Keywords Mesh Terms:

KEYWORDS: Solvents

MESH TERMS: metabolism

Chemical & Substance for Abstract: Mechanisms of passive ion permeation through lipid bilayers: insights from simulations. Information

Substance Name: Dimyristoylphosphatidylcholine

Registry Number: 13699-48-4

Grant and Affiliation Information for Mechanisms of passive ion permeation through lipid bilayers: insights from simulations.

AFFILIATION: FOM Institute for Atomic and Molecular Physics, AMOLF, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands. h.l.tepper@amolf.nl

Country: United States

AGENCY: United States NIGMS

GRANT: R01 GM053148

ACRONYM: GM

MEDLINETA: J Phys Chem B

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