This presentation focuses on the self-aggregation of regenerating islet-derived protein 3α (Reg3α) into a hexameric oligomer and its interaction with the acidic phospholipids-containing membrane. The generated oligomer has a pore that makes the membrane permeable, which is essential to kill Gram-positive bacteria inside the intestine. Although the structure of Reg3α, the corresponding oligomer, and its effect on membrane permeability have been measured experimentally, the detailed process and interaction are still unknown. In this work, we solve these problems through molecular dynamics simulation. And the coarse-grained force field is employed to ensure a sufficient time scale. The details of Reg3α-Reg3α interaction, Reg3α-membrane interaction, formation of the hexamer, stability of protein inside the membrane, and the dynamic transmembrane process will be discussed in this presentation.

Molecular dynamics simulation of Reg3α self-aggregation and intestinal bactericidal activity

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ACS Fall 2022

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