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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… Click to show full abstract
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:
importance conformational;
may force;
prediction;
field importance;
force field
Journal Title: Marine Drugs
Year Published: 2022
Link to full text (if available)
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Journal Title: Marine Drugs
Year Published: 2022
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!