G‐Series Agents Studied via Molecular Dynamics Simulations

Abstract G‐series nerve agents, including sarin, soman, and tabun, are highly toxic organophosphorus compounds that pose a significant threat to global security due to their devastating physiological effects and potential for widespread harm. These agents act by irreversibly inhibiting acetylcholinesterase, disrupting neural communication and causing severe outcomes such as respiratory failure and death. Despite their classification as prohibited substances under the Chemical Weapons Convention (CWC), their use in conflicts and terrorist activities underscores the urgent need for advanced research to develop effective countermeasures. This study employs molecular dynamics simulations to investigate the physicochemical properties and molecular behavior of sarin, soman, and tabun. Detailed models are developed to predict thermodynamic parameters, such as density and diffusivity, as well as molecular interactions. While sarin has been extensively studied, the novel models for soman and tabun address significant gaps in the literature, offering a deeper understanding of their unique structural and dynamic characteristics. The findings provide critical insights for the development of detection technologies, neutralization strategies, and decontamination protocols. By integrating computational approaches, this research advances the safe and ethical study of toxic agents, contributing to global efforts to mitigate the risks associated with chemical warfare agents.