The Role of Lipid Interactions in Simulations of the alpha-hemolysin Ion Channel-forming Toxin

Molecular dynamics (MD) simulations were performed to describe the function of the ion channel-forming toxin alpha-hemolysin (αHL) in lipid membranes that were composed of either 1,2-diphytanoyl-sn-glycero-3-phospho-choline (DPhPC) or 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-choline (POPC). The simulations highlight the importance of lipid type in maintaining αHL structure and function, enabling direct comparison to experiments for biosensing applications. We determined that while the two lipids studied are similar in structure, DPhPC membranes better match the hydrophobic thickness of αHL compared to POPC membranes which further supports their use in biosensing applications.

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