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The effective detoxification of chemical warfare agents, specifically nerve agents, is a pressing issue in the modern world. Due to the high toxicity of these molecules, simulants are often used in experiments as substitutes for the agents. However, there is little reason to believe that the current simulants used in the literature are optimal predictors of nerve agent reactivity. Density functional...
Density functional theory screening was used to suggest improved simulants for mimicking the reactivity of the nerve agents sarin and soman. Five highly predictive, less‐toxic molecules were identified as candidates for safer and more accurate experimental studies of chemical warfare agent degradation. Through quantitative structure–activity relationship modeling and statistical analysis, the most...
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