Long-wavelength lipid bilayer undulation spectrum by all-atom simulation.
Diego L Velasco-González1, Alexander J Sodt2, Edward Lyman3
1Department of Physics and Astronomy, University of Delaware, Newark, Delaware.
Biophysical Journal
|April 2, 2026
Summary
This study used large-scale all-atom simulations to investigate membrane elasticity. Results show the bending modulus of lipid membranes can be accurately determined using this method.
Area of Science:
- Biophysics
- Computational Chemistry
- Materials Science
Background:
- Molecular interactions govern membrane elastic properties.
- All-atom simulations offer high chemical accuracy.
- Previous studies suggested large simulations are needed to observe continuum elastic regimes.
Purpose of the Study:
- To investigate the elastic properties of lipid membranes using all-atom simulations.
- To determine the bending modulus of dioleyoyl phosphatidylcholine membranes.
- To validate the applicability of all-atom simulations for observing continuum elastic regimes.
Main Methods:
- Performed a large-scale all-atom simulation of dioleyoyl phosphatidylcholine (DOPC).
- The simulation included 10,330 lipids and approximately 3 million atoms.
- Analyzed the out-of-plane undulation spectrum and fitted to a tilt-corrected spectrum.
Main Results:
- The out-of-plane undulation spectrum reached the predicted q-4 scaling regime.
- Statistically indistinguishable values for the bending modulus were obtained.
- The bending modulus was determined to be between 21 and 22 kBT.
Conclusions:
- All-atom simulations are capable of capturing continuum elastic behavior in lipid membranes.
- This simulation size and methodology accurately determine the membrane bending modulus.
- The findings support the use of all-atom simulations for studying membrane mechanics.
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