X-pol potential: An electronic structure-based force field for molecular dynamics simulation of a solvated protein in water

Physics & Astronomy

• field theory (physics) 68%
• proteins 53%
• electronic structure 50%
• molecular dynamics 48%
• water 38%
• polarization 36%
• standard deviation 31%
• charge transfer 29%
• simulation 25%
• trypsin 24%
• alanine 21%
• inhibitors 19%
• cells 18%
• electronics 17%
• inclusions 13%
• wave functions 13%
• boundary conditions 12%
• evaluation 10%
• atoms 8%
• electrons 7%
• energy 4%

Engineering & Materials Science

• Electronic structure 100%
• Molecular dynamics 75%
• Proteins 61%
• Polarization 61%
• Charge transfer 43%
• Computer simulation 36%
• Water 36%
• Wave functions 23%
• Atoms 17%
• Electrons 16%
• Boundary conditions 12%

Chemical Compounds

• Polarization 50%
• Molecular Dynamics 49%
• Force 45%
• Simulation 42%
• Charge Transfer 31%
• Protein 27%
• Trypsin Inhibitor 27%
• Wave Function 26%
• Cubic Space Group 18%
• Dimension 16%
• Electron Particle 12%
• Energy 10%