A Fragment Quantum Mechanical Method for Metalloproteins

Keyphrases

• Potential Energy 100%
• Quantum Mechanical Methods 100%
• Metalloproteins 100%
• Energy Calculation 40%
• Structural Optimization 40%
• Atomic Force 40%
• Molecular Fractionation 40%
• Linear Scaling 40%
• Neighboring Residues 40%
• Energy Forces 40%
• High Efficiency 20%
• Linear Combination 20%
• Molecular Dynamics Simulation 20%
• Interaction Energy 20%
• Quantum Calculations 20%
• Close Contact 20%
• Point Charge 20%
• Full System 20%
• Metal-binding Groups 20%
• Zinc Finger Protein 20%
• System Calculations 20%
• Two-body Interaction 20%
• M06-2X 20%
• Fragment-based Method 20%
• Ab Initio Molecular Dynamics Simulation 20%
• Protein Environment 20%
• Quantum Chemical Methods 20%
• Parallelizable 20%

Chemistry

• Potential Energy 100%
• Quantum Mechanical Method 100%
• Metalloprotein 100%
• Structure 40%
• Molecular Dynamics 40%
• Fractionation 40%
• Quantum Chemistry 20%