Molecular dynamics simulations of ionic concentration gradients across model bilayers

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

Research output: Contribution to journalArticle

9 Citations (Scopus)

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
JournalJournal of Chemical Physics
Volume118
Issue number4
DOIs
StatePublished - Jan 22 2003
Externally publishedYes

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

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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

In: 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 ; Woolf, Thomas B. / Molecular dynamics simulations of ionic concentration gradients across model bilayers. In: Journal of Chemical Physics. 2003 ; Vol. 118, No. 4. pp. 1957-1969.
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