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Biophys J, March 2002, p. 1396-1404, Vol. 82, No. 3
and
*Department of Chemistry, Wabash College, Crawfordsville Indiana
47933 USA; and Laboratory of Membrane Biochemistry and
Biophysics, NIAAA, National Institutes of Health, Rockville, Maryland
20852 USA
Measurement of nuclear Overhauser enhancement
spectroscopy cross-relaxation rates between ethanol and
palmitoyloleoylphosphatidylcholine bilayers was combined with
atomic-level molecular dynamics simulations. The molecular dynamics
trajectories yielded autocorrelation functions of proton dipole-dipole
interactions, and, consequently, relaxation times and cross-relaxation
rates. These analyses allow the measured cross-relaxation rates to be
interpreted in terms of relative interaction strengths with the various
segments of the lipid molecule. We determined that cross-relaxation
between ethanol and specific lipid resonances is primarily determined
by the sites of interaction with some modulation due to lipid disorder
and to local differences in intramolecular lipid dynamics. The rates
scale linearly with the lifetime of temporary ethanol-lipid
associations. Ethanol interacts with palmitoyloleoylphosphatidylcholine
bilayers primarily via hydrophilic interactions, in particular the
formation of hydrogen bonds to the lipid phosphate group. There is a
weak contribution to binding from hydrophobic interaction with lipid
chain segments near the glycerol. However, the strength of hydrophobic
interactions is insufficient to compensate for the energetic loss of
locating ethanol in an exclusively hydrophobic environment, resulting
in a probability of locating ethanol in the bilayer center that is three orders of magnitude lower than locating ethanol at the
lipid/water interface. The low cross-relaxation rates between terminal
methyl protons of hydrocarbon chains and ethanol are as much the result of infrequent chain upturns as of brief excursions of ethanol into the
region of lipid hydrocarbon chains near the glycerol. The combination
of nuclear magnetic resonance measurements and molecular dynamics
simulations offers a general pathway to study the interaction of small
molecules with the lipid matrix at atomic resolution.
Biophys J, March 2002, p. 1396-1404, Vol. 82, No. 3
© 2002 by the Biophysical Society 0006-3495/02/03/1396/09 $2.00
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