Insight into the phosphodiesterase mechanism from combined QM/MM free energy simulations

Chemical Compounds

• Proton Transfer 61%
• Transition State 56%
• Gibbs Free Energy 51%
• Simulation 43%
• Cyclic Nucleotide 30%
• Free Energy of Activation 28%
• Hydrolysis 28%
• Oxyanion 28%
• Acid Catalysis 26%
• Surface Free Energy 26%
• Phosphoryl 25%
• Signal Transduction 24%
• Energy Barrier 21%
• Ring Opening Reaction 20%
• Molecular Dynamics 16%
• Cleavage 15%
• Force 15%
• Metal Ion 14%
• Acid 7%

Medicine & Life Sciences

• Type 4 Cyclic Nucleotide Phosphodiesterase 100%
• Phosphoric Diester Hydrolases 79%
• Protons 42%
• Hydrolysis 25%
• Acids 20%
• Cyclic Nucleotides 16%
• Catalysis 16%
• Molecular Dynamics Simulation 15%
• Enzymes 15%
• Catalytic Domain 12%
• Metals 11%
• Ions 11%
• Signal Transduction 10%
• Water 9%