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- W3103787323 abstract "Membrane topology changes such as poration, stalk formation, and hemifusion rupture are essential to cellular function, but their molecular details, energetics, and kinetics are still not fully understood. Here, we present a unified energetic and mechanistic picture of metastable pore defects in tensionless lipid membranes. We used an exhaustive committor analysis to test and select optimal reaction coordinates and also to determine the nucleation mechanism. These reaction coordinates were used to calculate free-energy landscapes that capture the full process and end states. The identified barriers agree with the committor analysis. To enable sufficient sampling of the complete transition path for our molecular dynamics simulations, we developed a gizmo potential biasing scheme. The simulations suggest that the essential step in the nucleation is the initial merger of lipid headgroups at the nascent pore center. To facilitate this event, an indentation pathway is energetically preferred to a hydrophobic defect. Continuous water columns that span the indentation were determined to be on-path transients that precede the nucleation barrier. This study gives a quantitative description of the nucleation mechanism and energetics of small metastable pores and illustrates a systematic approach to uncover the mechanisms of diverse cellular membrane remodeling processes." @default.
- W3103787323 created "2020-11-23" @default.
- W3103787323 creator A5032451149 @default.
- W3103787323 creator A5045212144 @default.
- W3103787323 date "2020-12-01" @default.
- W3103787323 modified "2023-10-12" @default.
- W3103787323 title "Sequential Water and Headgroup Merger: Membrane Poration Paths and Energetics from MD Simulations" @default.
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- W3103787323 doi "https://doi.org/10.1016/j.bpj.2020.10.037" @default.
- W3103787323 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7822740" @default.
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- W3103787323 hasPublicationYear "2020" @default.
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