Split Membrane: A New Model to Accelerate All-Atom MD Simulation of Phospholipid Bilayers.

ABSTRACT: All-atom molecular dynamics simulations are powerful tools for studying cell membranes and their interactions with proteins and other molecules. However, these processes occur on time scales determined by the diffusion rate of phospholipids, which are challenging to achieve in all-atom models. Here, we present a new all-atom model that accelerates lipid diffusion by splitting phospholipid molecules into head and tail groups. The bilayer structure is maintained by using external lateral potentials, which compensate for the lipid split. This split model enhances lateral lipid diffusion more than ten times, allowing faster and cheaper equilibration of large systems with different phospholipid types. The current model has been tested on membranes containing PSM, POPC, POPS, POPE, POPA, and cho

SUBMITTER: Hazrati MK 

PROVIDER: S-EPMC11776049 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature