Sequential Water and Headgroup Merger: Membrane Poration Paths and Energetics from MD Simulations.

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 simu

SUBMITTER: Bubnis G 

PROVIDER: S-EPMC7822740 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature