May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts
Sign Up to like & getrecommendations! 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