ArticleJournal of chemical theory and computation2026
Membrane Pore Formation Unveiled by ∞RETIS Path Sampling: From Thinning to Flip-Flop.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Pore formation in lipid bilayers plays a vital role in membrane fusion, transport, and signaling. Yet, its detailed mechanism remains elusive due to the limitations of conventional simulation methods. To overcome this, we apply a newly developed path sampling technique, the asynchronous and infinite swap version of Replica Exchange Transition Interface Sampling (∞RETIS), to study pore formation in a dimyristoylphosphatidylcholine (DMPC) bilayer modeled with the CHARMM36m force field. Our results reveal a sequence of tightly coupled events: pore nucleation sites are determined by early-stage thinning, and the progress into a metastable pore requires a combination of polar defects and close proximity between lipids across opposite leaflets. Using
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