Calculating the bulk modulus for a lipid bilayer with nonequilibrium molecular dynamics simulation.

Abstract:

:Nonequilibrium molecular dynamics (NEMD) computer simulations are used to calculated the bulk modulus for a dimyristoylphosphatidylcholine bilayer. A methodology is developed whereby NEMD can be effectively used to calculate material properties for complex systems that undergo long time-scale conformational changes. It is found that the bulk modulus upon expansion from a zero stress state agrees well with experimental estimates. However, it is also found that the modulus upon contraction from a zero stress state is larger. From a molecular perspective, it is possible to explain this phenomena by examining the molecular origins of the pressure response. The finding that the two moduli are not equal upon compression and expansion is in apparent contradiction to osmotic stress experiments where the area modulus was found to be the same upon expansion and contraction. This issue is addressed.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Ayton G,Smondyrev AM,Bardenhagen SG,McMurtry P,Voth GA

doi

10.1016/S0006-3495(02)75479-9

subject

Has Abstract

pub_date

2002-03-01 00:00:00

pages

1226-38

issue

3

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(02)75479-9

journal_volume

82

pub_type

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