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 journalArticlepeer-review

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

ASJC Scopus subject areas

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

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