Molecular dynamics simulations of ionic concentration gradients across model bilayers

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

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)1957-1969
Number of pages13
JournalThe Journal of Chemical Physics
Volume118
Issue number4
DOIs
StatePublished - Jan 22 2003

Fingerprint

Molecular dynamics
Electrostatics
asymmetry
electrostatics
molecular dynamics
gradients
Geometry
Computer simulation
geometry
simulation
methodology
membranes
Membranes
Atoms
Molecules
Water
water
atoms
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics simulations of ionic concentration gradients across model bilayers. / Sachs, Jonathan N.; Petrache, Horia I.; Zuckerman, Daniel M.; Woolf, Thomas B.

In: The Journal of Chemical Physics, Vol. 118, No. 4, 22.01.2003, p. 1957-1969.

Research output: Contribution to journalArticle

Sachs, Jonathan N. ; Petrache, Horia I. ; Zuckerman, Daniel M. ; Woolf, Thomas B. / Molecular dynamics simulations of ionic concentration gradients across model bilayers. In: The Journal of Chemical Physics. 2003 ; Vol. 118, No. 4. pp. 1957-1969.
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