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Exploring the Energetics of Membrane Fission Using Molecular Simulations.

Rupam Dey1, Taraknath Mandal1

  • 1Department of Physics, Indian Institute of Technology Kanpur, Kanpur 208016, India.

Journal of Chemical Theory and Computation
|January 6, 2026
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Summary
This summary is machine-generated.

Membrane fission energetics were mapped using molecular dynamics simulations. Tube radius, lipid composition, and membrane tension influence fission barriers, with proteins like M2 lowering energy requirements.

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Area of Science:

  • Biophysics
  • Cell Biology
  • Computational Biology

Background:

  • Membrane fission is crucial for cellular processes like trafficking and division.
  • The energy landscape of fission intermediates (hemifission, rupture) is not well understood.
  • Understanding fission energetics is key to cellular function and dysfunction.

Purpose of the Study:

  • To map the free-energy landscape of membrane fission in lipid bilayers.
  • To investigate the influence of physical and chemical factors on fission energetics.
  • To provide a mechanistic framework for membrane fission.

Main Methods:

  • Coarse-grained molecular dynamics simulations.
  • Free-energy calculations using a collective variable (reaction coordinate).
  • Analysis of intact-to-hemifission and hemifission-to-rupture transitions.

Main Results:

  • Tube radius impacts fission barriers: hemifission barrier increases, rupture barrier decreases.
  • Lipid composition (DOPE vs. DOPC) affects hemifission stability.
  • Membrane tension significantly lowers the hemifission barrier.
  • Influenza A M2 protein was shown to lower the hemifission energy barrier.

Conclusions:

  • Provides a simulation framework to study membrane fission energetics.
  • Demonstrates how lipid properties, protein interactions, and tension modulate fission.
  • Offers mechanistic insights into viral budding and cellular trafficking.