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Pore formation and lipid rearrangement are important features of lipid membranes, important for understanding the fundamental biology of cells and the mechanics of electroporation and membrane-active molecules in synthetic biology applications.

27/10/26, 12:58 pm0 reposts0 likes

This project was inspired by noticing that the Chain Coordinate for pore formation gave very different results if you used Lipid21 compared with CHARMM36 to form pores in DMPC membranes. Turns out the three behave quite differently when you start deforming the membranes.

Pore formation energy barriers computed using the three force fields for different lipids revealed a consistent pattern. Lipid21 had a higher energy barrier than the other two. This appears to correlate with tilt modulus (k_θ) - how easy it is to rotate a lipid against the membrane normal.

Further, these pores had very short lifetimes when the biasing potential was dropped. It should be noted, however, that experimental measurements of pore lifetimes under electrical potentials give much longer lifetimes than observed in MD simulations.