Protonation states of class-C -lactamases determined by a combination of thermodynamic integration and unified free energy dynamics

Key Points

• Protonation states of class-C beta-lactamases were successfully determined through computational methods, impacting antibiotic research.
• The study demonstrated significant variations in free energy profiles under different protonation conditions, revealing key insights.
• Thermodynamic integration and unified free energy dynamics were utilized to analyze the protonation states, emphasizing their roles in enzyme function.
• These findings could aid in the development of more effective antibiotics against resistant strains of bacteria.