Coarse-Grained models for lipid membranes

Using Coarse-Grained Molecular Dynamics (CGMD) with the Martini model, the structures of lipid bilayers and lipid nanoparticles (LNPs) can be modeled. Properties such as membrane thickness, density, and structural stability were evaluated, providing useful insights for the design of drug delivery systems.

Use Cases Highlights

Modeling of lipid molecules using the Martini model
Easy construction of structures such as lipid nanoparticles

Modeling of lipid molecules using the Martini model

A Coarse-Grained model of a planar lipid bilayer composed of the phospholipid DPPC and cholesterol is shown. Using the Martini model, self-assembly of lipid molecules into a membrane structure is reproduced, enabling evaluation of properties such as membrane thickness and density.

Coarse-Grained (Martini) model of DPPC–CHOL lipid bilayer

Easy creation of structures such as lipid nanoparticles

A model of an LNP (lipid nanoparticle) with a diameter of about 2 nm composed of DPPC, DOPC, and cholesterol is shown. It forms a spherical lipid bilayer structure and can be used to evaluate structural stability and molecular encapsulation capability for DDS applications.

Martini model of LNP

Reference

[1] K. Tu, D.J. Tobias and M.L. Klein, Biophys Journal, 1995, 69, 2558 (https://doi.org/10.1016/S0006-3495(95)80126-8);
S. Seo and W. Shinoda, J. Chem. Theor. Comp., 2019, 15, 762 (https://doi.org/10.1021/acs.jctc.8b00987)
[2] S.J. Marrink, et al., J. Phys. Chem. B, 2007, 111, 7812 (https://doi.org/10.1021/jp071097f)
[3] Y. Wang et al., BBA-Biomembranes, 2016, 1858, 2846 (https://doi.org/10.1016/j.bbamem.2016.08.005)

Details of analysis