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Molecular Dynamics-Enhanced Sampling Reveals Electrofusion Mechanisms and Pathways.

Fei Guo¹, Xin Song^1,2, Xinyu Peng²

¹Institute of Ecological Safety, Chongqing University of Posts and Telecommunications, Chongqing 400065, China.

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|February 11, 2026

Summary

A critical electric field threshold governs membrane electrofusion. Below this threshold, fusion is sluggish; above it, rapid fusion pore formation occurs, advancing understanding of membrane fusion mechanisms.

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Area of Science:

Biophysics
Computational Biology
Membrane Biophysics

Background:

Electroporation mechanisms in biomembranes are understood, but the molecular basis of electrofusion remains elusive.
Previous studies faced sampling limitations and overlooked prestalk membrane leakage, hindering a complete understanding of electrofusion.

Purpose of the Study:

To elucidate the field-strength-dependent free energy landscape of electrofusion, focusing on stalk formation and noncanonical fusion pathways.
To identify and characterize the critical electric field threshold governing distinct electrofusion regimes.

Main Methods:

Integrated molecular dynamics simulations with enhanced sampling techniques.
Employed both coarse-grained and atomistic force fields for comprehensive analysis.
Validated findings using water dipole orientation, mass density, and transmembrane potential profiles.

Main Results:

Identified a critical electric field threshold (Ec) that dictates electrofusion behavior.
Below Ec, discontinuous aqueous defects lead to sluggish membrane deformation and reduced stalk formation energy.
Above Ec, prestalk bilayer leakage triggers cooperative rupture, forming fusion pores and drastically reducing stalk formation energy.

Conclusions:

The study reveals a threshold mechanism governing electrofusion, unifying kinetic disparities observed in biological fusion processes.
This mechanism provides new insights into membrane fusion pathways and the role of electric fields.
Findings advance the fundamental understanding of electrofusion at a molecular level.