Molecular dynamics simulations of ionic concentration gradients across model bilayers

Jonathan N. Sachs; Horia I. Petrache; Daniel M. Zuckerman; Thomas B. Woolf

doi:10.1063/1.1531589

Molecular dynamics simulations of ionic concentration gradients across model bilayers

Jonathan N. Sachs, Horia I. Petrache, Daniel M. Zuckerman, Thomas B. Woolf

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10 Scopus citations

Abstract

The EW3DC methodology was used to calculate long-range electrostatics to a system with biologically relevant membrane geometry. An all-atom simulation of a concentration gradient in such a geometry was performed. It was shown that the geometric and electrostatic asymmetry of the water molecule is the fundamental basis for the macroscopic asymmetry between the two sides of a membranelike system.

Original language	English (US)
Pages (from-to)	1957-1969
Number of pages	13
Journal	Journal of Chemical Physics
Volume	118
Issue number	4
DOIs	https://doi.org/10.1063/1.1531589
State	Published - Jan 22 2003
Externally published	Yes

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10.1063/1.1531589

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title = "Molecular dynamics simulations of ionic concentration gradients across model bilayers",

abstract = "The EW3DC methodology was used to calculate long-range electrostatics to a system with biologically relevant membrane geometry. An all-atom simulation of a concentration gradient in such a geometry was performed. It was shown that the geometric and electrostatic asymmetry of the water molecule is the fundamental basis for the macroscopic asymmetry between the two sides of a membranelike system.",

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AU - Petrache, Horia I.

AU - Zuckerman, Daniel M.

AU - Woolf, Thomas B.

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AB - The EW3DC methodology was used to calculate long-range electrostatics to a system with biologically relevant membrane geometry. An all-atom simulation of a concentration gradient in such a geometry was performed. It was shown that the geometric and electrostatic asymmetry of the water molecule is the fundamental basis for the macroscopic asymmetry between the two sides of a membranelike system.

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Molecular dynamics simulations of ionic concentration gradients across model bilayers

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