All-Atom Membrane Builder via Multiscale Simulation

I present an automated and flexible
tool designed for
constructing
bilayer membranes at all-atom (AA) resolution. The builder initiates
the construction and equilibration of bilayer membranes at Martini
coarse-grained (CG) resolution, followed by resolution enhancement
to the atomic level using the accompanying backmapping tool. Notably,
this tool enables users to create bilayer membranes with user-defined
lipid compositions and protein structures, while also offering the
flexibility to accommodate new lipid types. To assess the simplicity
and robustness of the tool, I demonstrate the construction of several
membranes incorporating protein structures. The tool is freely available
at github.com/ksy141/mstool.