NMR data prediction is increasingly important in structure elucidation. The impact of force field selection was assessed, along with geometry and energy cutoffs. Based on the conclusions, we propose a new approach named mix-J-DP4, which provides a remarkable increase in the confidence level of complex stereochemical assignments-100% in our molecular test set-with a very modest increment in computational cost.
Keywords: molecular mechanics force field; nuclear magnetic resonance; quantum mechanical calculations; stereochemistry; structural elucidation.