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Biophys J, April 1999, p. 1939-1950, Vol. 76, No. 4
and
*National Center for Supercomputing Applications,
#Department of Molecular and Integrative Physiology,
§Department of Biochemistry, ¶Center for
Biophysics and Computational Biology, and Beckman Center
for Advanced Science and Technology, University of Illinois,
Urbana, Illinois 61801 USA
A gramicidin channel in a fluid phase DMPC bilayer with
excess lipid and water has been simulated. By use of the formal
correspondence between diffusion and random walk, a permeability for
water through the channel was calculated, and was found to agree
closely with the experimental results of Rosenberg and Finkelstein
(Rosenberg, P. A., and A. Finkelstein. 1978. J. Gen.
Physiol. 72:327-340; 341-350) for permeation of water
through gramicidin in a phospholipid membrane. By using fluctuation
analysis, components of resistance to permeation were computed for
movement through the channel interior, for the transition step at the
channel mouth where the water molecule solvation environment changes,
and for the process of diffusion up to the channel mouth. The majority
of the resistance to permeation appears to occur in the transition step
at the channel mouth. A significant amount is also due to structurally
based free energy barriers within the channel. Only small amounts are
due to local friction within the channel or to diffusive resistance for
approaching the channel mouth.
Biophys J, April 1999, p. 1939-1950, Vol. 76, No. 4
© 1999 by the Biophysical Society 0006-3495/99/04/1939/12 $2.00
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