We illustrate our coarse-grained (CG) molecular modeling of lipid assemblies. The CG model was early called Shinoda-DeVane-Klein (SDK) model and has been recently renamed SPICA force field, which reproduces reasonable interfacial and thermodynamic properties of lipid assembly such as surface/interfacial tension, density, solvation/transfer free energies as well as molecular distribution obtained from all-atom MD simulations. The SPICA FF also yields realistic elastic properties and line tension of lipid membranes, which guarantees a quantitative prediction of morphology of lipid aggregates. A recent CG modeling of cholesterol and sphingomyelin (SM) successfully used to discuss the phase separation or domain formation within lipid membranes. Liquid ordered domains in two opposing leaflets are registered and anti-registered depending on the lipid species, suggesting the importance of hydrophobic mismatch and interdigitation. Inter-leaflet coupling is examined using long SM(LSM). We detected a striking effect of LSM on the phase state of the opposing leaflet. We also would like to talk on an extension of the SPICA FF for proteins and DNA/RNA. For the latter, we use the model for the simulation of lipid nanoparticles (LNPs), which is a great candidate of the nano-carrier for gene delivery. MD simulation with the SPICA FF can handle the molecular system of over 100 nm (Figure), which is large enough to accommodate ordinary LNPs.

Coarse-grained molecular dynamics of lipid self-assembly: Membranes, vesicles, lipid nanoparticles

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.