Morten O. Jensen, Sanghyun Park, Emad Tajkhorshid, and Klaus Schulten.
Energetics of glycerol conduction through aquaglyceroporin GlpF.
Proceedings of the National Academy of Sciences, USA,
99:6731-6736, 2002.
(PMC: 124471)
JENS2002
Aquaglyceroporin GlpF selectively conducts water and
linear polyalcohols, such as glycerol, across the inner
membrane of Escherichia coli. We report steered
molecular dynamics simulations of glycerol conduction
through GlpF, in which external forces accelerate the
transchannel conduction in a manner that preserves
the intrinsic conduction mechanism. The simulations
reveal channel-glycerol hydrogen bonding interactions
and the stereoselectivity of the channel. Employing
Jarzynski's identity between free energy and irreversible
work, we reconstruct the potential of mean force along
the conduction pathway through a time series analysis
of molecular dynamics trajectories. This potential
locates binding sites and barriers inside the channel; it
also reveals a low energy periplasmic vestibule suited
for efficient uptake of glycerol from the environment.
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