Assessing the performance of MM/PBSA and MM/GBSA methods. 3. the impact of force fields and ligand charge models

Engineering & Materials Science

• Molecular mechanics 100%
• Ligands 83%
• Molecular dynamics 16%
• Computer simulation 8%
• Molecules 7%
• Free energy 4%
• Proteins 3%

Chemical Compounds

• Molecular Mechanic 61%
• Force 42%
• Surface Area 40%
• Ligand 27%
• Simulation 11%
• Molecular Dynamics 10%
• Gibbs Free Energy 2%
• Molecule 2%
• Protein 1%
• Reaction Yield 1%
• Time 1%
• Application 1%

Physics & Astronomy

• field theory (physics) 63%
• ligands 63%
• performance 27%
• molecular dynamics 10%
• ranking 9%
• simulation 7%
• predictions 5%
• molecules 3%
• free energy 2%
• proteins 2%