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

CUADRADO, C.; HERNÁNDEZ DARANAS, A.*; SAROTTI, A.M.*

MARINE DRUGS

MOLECULAR DIVERSITY PRESERVATION INTERNATIONAL-MDPI

Lugar: Basel; Año: 2022 vol. 20 p. 1 - 12

1660-3397

NMR data prediction is increasingly important in structure elucidation. The impact of forcefield selection was assessed, along with geometry and energy cutoffs. Based on the conclusions, wepropose a new approach named mix-J-DP4, which provides a remarkable increase in the confidencelevel of complex stereochemical assignments—100% in our molecular test set—with a very modestincrement in computational cost.