Publication | Closed Access
Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights
91
Citations
179
References
2021
Year
EngineeringMachine LearningMagnetic ResonanceMolecular BiologyComputational ChemistryChemistryNmr SimulationQuantum Chemical CalculationsSpectra-structure CorrelationMolecular ComputingNmr ParametersElectron Paramagnetic ResonanceStructure ElucidationNatural ProductsBiophysicsBiochemistryQuantum ChemistryStructural CharacterisationNatural SciencesMolecular PropertyProtein NmrNuclear Magnetic Resonance Spectroscopy
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.
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