Well-tempered metadynamics reveals the stereoisomeric toxicity of VX nerve agent on acetylcholinesterase, indicating faster inhibition with PS_VX isomer.
The alignment of the catalytic triad of hAChE and the role of water molecules responsible for the faster inhibition of the enzyme by the PS_VX isomer compared to PR_VX were revealed by well-tempered metadynamics simulations.
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Das et al. (2025) studied this question.
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