Refinement of protein crystal structures using energy restraints derived from linear-scaling quantum mechanics

Keyphrases

• Quantum Mechanical 100%
• Quantum Mechanics 100%
• Protein Crystal Structure 100%
• Linear Scaling 100%
• Molecular Mechanics 33%
• R-value 33%
• Quantum Mechanical Calculations 33%
• Target Function 33%
• X-ray Target 33%
• Protein Molecules 16%
• Protein Structure 16%
• Force Field 16%
• Order of Magnitude 16%
• Correlation Coefficient 16%
• Function-based 16%
• Stereochemistry 16%
• Energy Function 16%
• Real Space 16%
• Maximum Likelihood 16%
• Small Protein 16%
• Systematic Difference 16%
• Bond Length 16%
• Heat of Formation 16%
• X-ray Diffraction Data 16%
• Statistical Averaging 16%
• Optimal Weights 16%
• System Program 16%
• Refined Structure 16%
• Experimental Structure 16%
• Least Squares Residuals 16%
• Mechanical Mechanics 16%
• Value Coefficients 16%
• Root Mean Square Deviation 16%
• Mechanical Restraint 16%
• Force Field Parameters 16%
• Bond Angle 16%
• NMR System 16%
• Bovine Pancreatic Trypsin Inhibitor 16%
• Geometric-arithmetic Energy 16%

Chemistry

• Crystal Structure 100%
• Quantum Mechanics 100%
• Molecular Mechanic 40%
• NMR Spectroscopy 20%
• Stereochemistry 20%
• X-Ray Diffraction 20%
• Enthalpy of Formation 20%
• Bond Length 20%