Release of nanodiscs from charged nano-droplets in the electrospray ionization revealed by molecular dynamics simulations

Abstract

Electrospray ionization (ESI) mass spectrometry is invaluable for studying complex biological systems, and although lipid nanodiscs are a powerful tool for the study of membrane proteins, a lack of clear understanding of the ESI mechanism presents a challenge for spectral interpretation and assignments. Here, the authors study the release behavior of lipid nanodiscs from charged nano-droplets in the ESI process using microsecond atomistic molecular dynamics simulations.