Parametrization of an orbital-based linear-scaling quantum force field for noncovalent interactions

Physics & Astronomy

• field theory (physics) 100%
• orbitals 69%
• scaling 68%
• proteins 52%
• interactions 38%
• radial distribution 33%
• drugs 33%
• ligands 33%
• sulfur 31%
• binding energy 27%
• distribution functions 25%
• water 18%
• molecules 17%
• simulation 12%

Engineering & Materials Science

• Cyclin-Dependent Kinases 99%
• Proteins 90%
• Binding energy 78%
• Ligands 65%
• Distribution functions 50%
• Molecules 48%
• Sulfur 47%
• Water 26%

Chemical Compounds

• Force 66%
• Radial Distribution Function 40%
• Inhibition Constant 40%
• Binding Energy 28%
• Error 24%
• Simulation 20%
• Drug 17%
• Protein 13%
• Molecule 11%