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Biophys J, March 2002, p. 1226-1238, Vol. 82, No. 3
and
*Department of Chemistry and Henry Eyring Center for Theoretical
Chemistry, and Department of Mechanical Engineering,
University of Utah, Salt Lake City, Utah, 84112 USA
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.
Biophys J, March 2002, p. 1226-1238, Vol. 82, No. 3
© 2002 by the Biophysical Society 0006-3495/02/03/1226/13 $2.00
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