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Molecular dynamics simulation of DPPC bilayer in DMSO
1Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA.
Biophysical Journal
|May 8, 1999
Summary
Replacing water with dimethyl sulfoxide (DMSO) in dipalmitoylphosphatidylcholine (DPPC) membrane simulations did not alter membrane size. Surface potential reversal suggests reduced repulsion, bringing membranes closer.
Area of Science:
- Biophysics
- Computational Chemistry
- Materials Science
Background:
- Dipalmitoylphosphatidylcholine (DPPC) membranes are crucial in biological systems.
- Understanding lipid-bilayer behavior in different solvent environments is essential.
- Previous studies suggested DMSO alters DPPC membrane structure.
Purpose of the Study:
- To investigate the effect of dimethyl sulfoxide (DMSO) as a solvent on dipalmitoylphosphatidylcholine (DPPC) membranes.
- To compare DPPC/DMSO system behavior with previously simulated DPPC/water systems.
- To elucidate the molecular mechanisms behind observed changes in membrane properties.
Main Methods:
- Performing molecular dynamics (MD) simulations.
- Utilizing a consistent lipid:solvent weight ratio for DPPC/DMSO and DPPC/water systems.
- Analyzing membrane size, DMSO permeation, and surface potential.
Main Results:
- No significant change in DPPC membrane size observed when switching from water to DMSO.
- Limited DMSO molecule permeation into the DPPC membrane.
- Reversal of surface potential sign upon replacing water with DMSO.
Conclusions:
- DMSO does not drastically alter DPPC membrane size or structure.
- DMSO addition reduces inter-membrane repulsion, leading to closer membrane proximity.
- Observed effects are attributed to reduced repulsion rather than DMSO permeation.