May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts
Cristina Cuadrado, Antonio Hernández Daranas, Ariel M. Sarotti
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.
Topics & Concepts
Force field (fiction)Selection (genetic algorithm)Field (mathematics)Set (abstract data type)Chemical shiftData setComputational chemistryEnergy (signal processing)Test setChemistryComputer scienceMathematicsArtificial intelligenceStatisticsPhysical chemistryProgramming languagePure mathematicsMolecular spectroscopy and chiralityMetabolomics and Mass Spectrometry StudiesProtein Structure and Dynamics