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Biophys J, October 1999, p. 2075-2089, Vol. 77, No. 4
Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599 USA
By using molecular dynamics simulation technique we
studied the changes occurring in membranes constructed of
dipalmitoylphosphatidylcholine (DPPC) and cholesterol at 8:1 and 1:1
ratios. We tested two different initial arrangements of cholesterol
molecules for a 1:1 ratio. The main difference between two initial
structures is the average number of nearest-neighbor DPPC molecules
around the cholesterol molecule. Our simulations were performed at
constant temperature (T = 50°C) and pressure
(P = 0 atm). Durations of the runs were 2 ns. The
structure of the DPPC/cholesterol membrane was characterized by
calculating the order parameter profiles for the hydrocarbon chains,
atom distributions, average number of gauche defects, and
membrane dipole potentials. We found that adding cholesterol to
membranes results in a condensing effect: the average area of membrane
becomes smaller, hydrocarbon chains of DPPC have higher order, and the
probability of gauche defects in DPPC tails is lower. Our
results are in agreement with the data available from experiments.
Biophys J, October 1999, p. 2075-2089, Vol. 77, No. 4
© 1999 by the Biophysical Society 0006-3495/99/10/2075/15 $2.00
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