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

Mathematics

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

Chemical Compounds

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