Consistent calculations of pK_a's of ionizable residues in proteins: Semi-microscopic and microscopic approaches

Physics & Astronomy

• proteins 87%
• dipoles 42%
• continuums 33%
• permittivity 15%
• suggestion 11%
• approximation 8%
• electrostatics 8%
• atoms 8%
• lysozyme 7%
• configurations 6%
• macromolecules 6%
• charging 5%
• flexibility 5%
• energy 5%
• free energy 4%
• interactions 4%
• formulations 3%
• physics 3%
• molecules 3%
• simulation 2%

Engineering & Materials Science

• Proteins 100%
• Permittivity 22%
• Atoms 17%
• Relaxation 15%
• Electrostatics 12%
• Macromolecules 7%
• Free energy 6%
• Enzymes 6%
• Molecules 5%
• Physics 4%

Chemical Compounds

• Dipole 56%
• Protein 45%
• Self-Energy 28%
• Dielectric Constant 20%
• Solvent 5%
• Dielectric Material 5%
• Macromolecule 4%
• Flexibility 4%
• Gibbs Free Energy 4%
• Simulation 3%
• Environment 3%
• Time 2%
• Molecule 1%