The structure, self-assembly and dynamics of lipid nanodiscs revealed by computational approaches.

Nanodisc technology is increasingly being used in structural, biochemical and biophysical studies of membrane proteins. The computational approaches have revealed many important features of nanodisc assembly, structures and dynamics. Therefore, we reviewed the application of computational approaches, especially molecular modeling and molecular dyncamics (MD) simulations, to characterize nanodiscs, including the structural models, assembly and disassembly, protocols for modeling, structural properties and dynamics, and protein-lipid interactions in nanodiscs. More amazing computational studies about nanodiscs are looked forward to in the future. [Display omitted] • Nanodiscs: a crucial biomembrane mimetic system. • Computational insights into nanodiscs. • Review of nanodisc-related computational efforts. • Shedding light on advancements and diverse perspectives of computational methods. [ABSTRACT FROM AUTHOR]