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

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.

SUBMITTER: Cuadrado C 

PROVIDER: S-EPMC9694776 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature