Formation of Gaseous Protein Ions from Aqueous Ammonium Acetate Droplets during Native Electrospray: Insights from Mobile-Proton Molecular Dynamics Simulations

Key Points

• The study aims to understand how proteins transition from solution to gas during native electrospray ionization.
• Utilized molecular dynamics simulations to model protein behavior in aqueous ammonium acetate droplets.
• Examined the formation of gaseous protein ions during the electrospray process.
• Simulations indicate specific interactions that promote protein ion stability in the gas phase.
• Findings reveal key dynamics in droplet evaporation affecting ion formation.