Molecular Dynamics Simulation of Self-assembly and Electroporation of Lipid Bilayer Membrane in Martini Force Field

Abstract

The lipid bilayer membrane is a major component of cells and intracellular membranes in vivo, and plays an indispensable role in organisms. Currently in the medical field, lipid bilayer membranes are used as devices for targeted delivery of proteins, nucleic acids and drugs in the treatment of a variety of diseases. Based on coarse-grained molecular dynamics (CGMD), this paper studies the modeling method of the lipid bilayer with water as solvent in the Martini force field. The coarse-grained lipid bilayer membrane model can expand the time scale and improves the computational efficiency of molecular dynamics (MD) simulation. The self-assembly process of DPPC bilayer lipid membrane is simulated in Martini force field and the radial distribution function (RDF) is also analyzed. In addition, this paper studies the molecular dynamics of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) lipid bilayer membrane electroporation under Martini force field, which provides a theoretical reference for the application of coarse-grained molecular dynamics in biomedical and other related fields.