Molecular dynamics simulation of a dipalmitoylphosphatidylcholine bilayer with NaCl.

Abstract:

:Molecular dynamics simulations are performed on two hydrated dipalmitoylphosphatidylcholine bilayer systems: one with pure water and one with added NaCl. Due to the rugged nature of the membrane/electrolyte interface, ion binding to the membrane surface is characterized by the loss of ion hydration. Using this structural characterization, binding of Na(+) and Cl(-) ions to the membrane is observed, although the binding of Cl(-) is seen to be slightly weaker than that of Na(+). Dehydration is seen to occur to a different extent for each type of ion. In addition, the excess binding of Na(+) gives rise to a net positive surface charge density just outside the bilayer. The positive density produces a positive electrostatic potential in this region, whereas the system without salt shows an electrostatic potential of zero.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Pandit SA,Bostick D,Berkowitz ML

doi

10.1016/S0006-3495(03)75102-9

subject

Has Abstract

pub_date

2003-06-01 00:00:00

pages

3743-50

issue

6

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(03)75102-9

journal_volume

84

pub_type

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