Binding free energy calculations between bovine β-lactoglobulin and four fatty acids using the MMGBSA method

Engineering & Materials Science

• Molecular mechanics 100%
• Fatty acids 77%
• Free energy 74%
• Ligands 55%
• Proteins 38%
• Dairies 28%
• Molecular dynamics 23%
• Decomposition 15%
• Computer simulation 11%

Medicine & Life Sciences

• Lactoglobulins 92%
• Mechanics 65%
• Fatty Acids 53%
• Cattle 50%
• Ligands 44%
• Molecular Dynamics Simulation 34%
• Proteins 23%

Chemistry

• Molecular Mechanic 61%
• Fatty Acid 50%
• Gibbs Free Energy 47%
• Surface Area 40%
• Ligand 18%
• Protein 17%
• Kd 15%
• Molecular Dynamics 15%
• Decomposition 13%
• Simulation 13%