Molecular dynamics simulations of charged plates and electrolyte in a bilayer-like geometry: Molecular ordering and electrostatic potential

Jonathan N. Sachs, Thomas B. Woolf

Research output: Contribution to journalConference articlepeer-review

Abstract

We have performed molecular dynamics (MD) simulations of NaCl solution separated by two charged plates. In order to establish its applicability to future simulations of the transmembrane electrochemical gradient, we have employed the recently formulated EW3DC technique for calculations of long range electrostatics [1]. EW3DC allows for different salt concentrations on the two sides of the plates. Hence, the system mimics a transmembrane concentration gradient, a phenomena not previously simulated via MD. Molecular-level ordering of oxygens, hydrogens and salt ions produced oscillations in the electrostatic potential profile.

Original languageEnglish (US)
Pages (from-to)356-357
Number of pages2
JournalAnnual International Conference of the IEEE Engineering in Medicine and Biology - Proceedings
Volume1
StatePublished - Dec 1 2002
EventProceedings of the 2002 IEEE Engineering in Medicine and Biology 24th Annual Conference and the 2002 Fall Meeting of the Biomedical Engineering Society (BMES / EMBS) - Houston, TX, United States
Duration: Oct 23 2002Oct 26 2002

Keywords

  • Electrostatic potential
  • Molecular dynamics
  • NaCl

ASJC Scopus subject areas

  • Signal Processing
  • Biomedical Engineering
  • Computer Vision and Pattern Recognition
  • Health Informatics

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