Computational Protocols for Prediction of Solute NMR Relative Chemical Shifts. A Case Study of L-Tryptophan in Aqueous Solution

Matematik

• Conformation 98%
• Molecular Dynamics Simulation 78%
• Prediction 61%
• MD Simulation 49%
• Molecular Mechanics 44%
• Molecular Conformation 42%
• Reoptimization 39%
• Molecular Dynamics 34%
• Configuration 19%
• Standards 14%

Kemiske forbindelser

• L-Tryptophan 100%
• Solute 62%
• Chemical Shift 61%
• Molecular Dynamics 56%
• Simulation 48%
• Aqueous Solution 39%
• Molecular Mechanic 25%
• Conformational Isomer 22%