Molecular Docking, MM/GBSA, FEP/MD, and DFT/MM MD Studies on Predicting Binding Affinity of Carbonic Anhydrase II Inhibitors

Key Points

• The central aim is to evaluate how modern computational techniques can predict the inhibitory potency of carbonic anhydrase II inhibitors.
• Implemented molecular docking to assess ligand interactions with hCAII.
• Utilized MM/GBSA to compute binding free energies.
• Applied FEP/MD for enhanced sampling of binding states.
• Conducted DFT/MM for detailed energy calculations.
• Identified key interactions that influence binding affinity changes.
• Demonstrated that computational predictions correlate with experimental data.
• Confirmed the efficacy of combining multiple computational methods for reliable results.