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

Jonathan N. Sachs; Thomas B. Woolf

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

Biomedical Engineering

Research output: Contribution to journal › Conference article › peer-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 language	English (US)
Pages (from-to)	356-357
Number of pages	2
Journal	Annual International Conference of the IEEE Engineering in Medicine and Biology - Proceedings
Volume	1
State	Published - 2002
Event	Proceedings 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 2002 → Oct 26 2002

Keywords

Electrostatic potential
Molecular dynamics
NaCl

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Molecular dynamics simulations of charged plates and electrolyte in a bilayer-like geometry: Molecular ordering and electrostatic potential. / Sachs, Jonathan N.; Woolf, Thomas B.
In: Annual International Conference of the IEEE Engineering in Medicine and Biology - Proceedings, Vol. 1, 2002, p. 356-357.

Research output: Contribution to journal › Conference article › peer-review

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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.",

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T1 - Molecular dynamics simulations of charged plates and electrolyte in a bilayer-like geometry

T2 - Proceedings of the 2002 IEEE Engineering in Medicine and Biology 24th Annual Conference and the 2002 Fall Meeting of the Biomedical Engineering Society (BMES / EMBS)

AU - Sachs, Jonathan N.

AU - Woolf, Thomas B.

PY - 2002

Y1 - 2002

N2 - 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.

AB - 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.

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KW - Molecular dynamics

KW - NaCl

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M3 - Conference article

AN - SCOPUS:0036916770

SN - 0589-1019

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SP - 356

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JO - Annual International Conference of the IEEE Engineering in Medicine and Biology - Proceedings

JF - Annual International Conference of the IEEE Engineering in Medicine and Biology - Proceedings

Y2 - 23 October 2002 through 26 October 2002

ER -

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

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