Articles with "field importance" as a keyword



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May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts

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Published in 2022 at "Marine Drugs"

DOI: 10.3390/md20110699

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… read more here.

Keywords: importance conformational; may force; prediction; field importance ... See more keywords