How is acetylcholinesterase phosphonylated by Soman? An ab initio QM/MM molecular dynamics study

Physics & Astronomy

• nerves 46%
• acetylcholine 29%
• molecular dynamics 29%
• enzymes 21%
• elimination 19%
• cholinergics 16%
• canyons 15%
• attack 11%
• atoms 10%
• fluorine 10%
• phosphorus 9%
• sampling 8%
• dissociation 8%
• free energy 8%
• simulation 7%
• damage 7%
• characterization 5%
• profiles 5%
• cells 5%

Medicine & Life Sciences

• Soman 61%
• Molecular Dynamics Simulation 45%
• Acetylcholinesterase 27%
• Acetylcholine 15%
• Fluorine 11%
• Organophosphates 10%
• Enzymes 8%
• Phosphorus 8%
• Serine 7%
• Cholinergic Agents 7%
• Catalytic Domain 7%
• Neurons 5%
• Pain 4%

Chemical Compounds

• Soman 59%
• Acetylcholine 17%
• Phosphonylation 13%
• Cholinergic 10%
• Phosphorus Atom 9%
• Toxin 7%
• Serine 7%
• Sampling 6%
• Gibbs Free Energy 6%
• Molecular Dynamics 6%