Molecular Dynamics-Enhanced Sampling Reveals Electrofusion Mechanisms and Pathways

A Molecular Dynamics Study on DMPC Membrane Electrofusion: Free Energy Calculations of Electric Field-Induced Stalk Formation (Recognized as an Early Stage of Membrane Fusion) Comparing Berger and Martini Force Fields. Under the Berger force field, sampling artifacts were reduced by decreasing the number of atoms in the phospholipid tail chains involved in stalk pulling, while the Martini force field incorporated polarizable water molecules. The files include topology, force field parameters, and input configurations.