Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights
Fábio Luiz Paranhos Costa, Ana Carolina Ferreira de Albuquerque, Rodolfo G. Fiorot, Luciano M. Lião, Lucas H. Martorano, Gunar Vingre da Silva Mota, Alessandra L. Valverde, José Walkimar de M. Carneiro, Fernando Martins dos Santos
Abstract
In this review, we focus in all aspects of NMR simulation of natural products, from the fundamentals to the new computational toolboxes available, combining advanced quantum chemical calculations with upstream data processing and machine learning.
Topics & Concepts
Quantum chemicalChemistryUpstream (networking)Natural (archaeology)Focus (optics)Biochemical engineeringComputational chemistryOrganic chemistryComputer scienceMoleculeEngineeringPhysicsOpticsHistoryComputer networkArchaeologyMolecular spectroscopy and chiralityMetabolomics and Mass Spectrometry StudiesComputational Drug Discovery Methods