Development of Transferable Coarse-Grained Lipid Models with Optimized Structural and Elastic Membrane Properties.

ABSTRACT: Lipid membranes play crucial roles in cellular functions and offer diverse engineering applications. Studying their properties is critical but computationally demanding through atomistic simulations. In this work, we develop coarse-grained (CG) models for phosphocholine lipids, aimed at balancing computational efficiency and predictive accuracy with chemical and temperature transferability. We introduce chargeless CG beads with 2:1 or 3:1 mapping and optimize the force fields through a combination of systematic and accelerated approaches that integrate particle swarm optimization algorithm with molecular dynamics simulations. The optimization utilizes structural and elastic membrane properties obtained experimentally through X-ray and neutron scattering studies including lipid packing dens

SUBMITTER: Joshi SY 

PROVIDER: S-EPMC12529907 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature