An efficient linear-scaling Ewald method for long-range electrostatic interactions in combined QM/MM calculations

Keyphrases

• Quantum Mechanical 100%
• Electrostatic Interaction 100%
• Molecular Mechanical Calculation 100%
• Ewald Method 100%
• Long-range Electrostatics 100%
• Linear Scaling 100%
• Molecular Dynamics Simulation 57%
• Periodic Boundary 28%
• Molecular Simulation 14%
• Mechanical Interaction 14%
• Self-consistent Field 14%
• Non-periodic 14%
• Mechanical Potential 14%
• Charge Interaction 14%
• Efficient Evaluation 14%
• Ribozyme 14%
• Real Space 14%
• Point Charge 14%
• Ammonium 14%
• Correction Factor 14%
• Periodic Systems 14%
• Ion-ion 14%
• Ammonium Chloride 14%
• Particle Mesh Ewald 14%
• Electrostatic Method 14%
• Acetyl Phosphate 14%
• Phosphoryl Transfer 14%
• Multipolar Expansion 14%
• Stochastic Boundary 14%
• Ion Association 14%
• Metaphosphate 14%
• Methyl Phosphate 14%
• Long-range Electrostatic Force 14%

Chemistry

• Electrostatic Interaction 100%
• Electrostatic Force 100%
• Molecular Dynamics Simulation 80%
• Acetyl 20%
• Ammonium 20%
• Phosphoryl 20%
• Methyl Phosphate 20%
• Ion Association 20%
• Ammonium Chloride 20%
• Metaphosphate 20%

Physics

• Electrostatics 100%
• Molecular Dynamics 66%
• Self Consistent Field 16%
• Enzyme 16%