Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA

Engineering & Materials Science

• Molecular mechanics 100%
• Free energy 74%
• Derivatives 51%
• Ligands 33%
• Crystal structure 32%
• Molecular dynamics 28%
• Proteins 22%
• Computer simulation 20%
• Binding sites 17%
• Mean square error 11%
• Experiments 4%

Chemical Compounds

• Efavirenz 96%
• Molecular Mechanic 61%
• Gibbs Free Energy 47%
• Surface Area 40%
• Simulation 23%
• Error 18%
• Molecular Dynamics 18%
• Crystal Structure 12%
• Kd 9%
• Binding Site 8%
• Ligand 5%
• Time 4%

Medicine & Life Sciences

• efavirenz 83%
• Mechanics 65%
• HIV-1 54%
• Molecular Dynamics Simulation 27%
• Ligands 17%
• Statistics 9%
• Binding Sites 9%
• Proteins 9%
• Databases 7%