Structural characterization and thermodynamic behavior of melittin-derived peptide interactions with gram-positive bacterial cell membranes using molecular dynamics simulation

Key Points

• This research aims to explore how melittin-derived peptides interact with the membranes of gram-positive bacteria.
• Conducted molecular dynamics simulations to analyze MDP1-membrane interactions.
• Examined varying peptide concentrations to assess their impact on membrane integrity.
• Evaluated thermodynamic properties during peptide interactions with bacterial bilayers.
• Localized disruption of gram-positive bacterial bilayers was observed at different peptide concentrations.
• Higher concentrations of melittin-derived peptides led to more significant membrane disruptions.