Hydrolysis mechanisms for A-series (Novichok) nerve agents at different pH V and computational simulant screening

Key Points

• This research aims to predict the hydrolysis mechanisms of Novichok nerve agents.
• Developed a theoretical computation-based framework for analysis.
• Evaluated hydrolysis mechanisms at various pH levels.
• Conducted computational screening for nerve agent simulations.
• Identified hydrolysis pathways for A-series nerve agents.
• Showed variation in hydrolysis rates at different pH levels.