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Updated: Jan 25, 2026

Assembly of Cell Mimicking Supported and Suspended Lipid Bilayer Models for the Study of Molecular Interactions
Published on: August 3, 2021
Computational investigations of pore forming peptide assemblies in lipid bilayers
Laura J Douglas Frink1, Amalie L Frischknecht
1Sandia National Laboratories, Albuquerque, New Mexico 87185, USA. ljfrink@sandia.gov
Abstract:
This Letter presents the first application of a three-dimensional numerical molecular theory based modeling approach to study the structure and energetics of assemblies of peptides embedded in lipid bilayers. Coarse-grained models were used for both the peptides and lipids. Both barrel-stave and toroidal pore morphologies for the lipids near the peptide assemblies are found, but at different assembly sizes. The free energy of the assembly is found to have a global free energy minimum for a solution with a membrane-spanning toroidal pore. A pairwise approximation to this free energy is found to underpredict the free energy minimum associated with the membrane-spanning pores.
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