Born - Oppenheimer ab initio QM/MM molecular dynamics simulations of the hydrolysis reaction catalyzed by protein arginine deiminase 4

Engineering & Materials Science

• Arginine 100%
• Hydrolysis 68%
• Proteins 52%
• Computer simulation 31%
• Water 30%
• Molecules 27%
• Proton transfer 25%
• Energy barriers 21%
• Hydrogen bonds 19%
• Protons 17%
• Free energy 16%
• Enzymes 16%
• Sampling 9%

Physics & Astronomy

• hydrolysis 65%
• proteins 45%
• molecular dynamics 40%
• water 32%
• simulation 21%
• protons 18%
• attack 15%
• enzymes 15%
• molecules 15%
• hydrogen bonds 14%
• sampling 11%
• free energy 11%
• products 9%

Chemical Compounds

• Arginine 57%
• Molecular Dynamics 41%
• Catalysis 36%
• Hydrolysis 35%
• Protein 23%
• Citrulline 20%
• Rate-Determining Step 13%
• Energy Barrier 13%
• Proton Transfer 12%
• Sampling 11%
• Gibbs Free Energy 10%
• Strength 9%
• Hydrogen Bond 8%
• Reaction Yield 5%