The evolution of paramagnetic NMR as a tool in structural biology.
Enrico RaveraLucia GigliLetizia FiorucciClaudio LuchinatGiacomo ParigiPublished in: Physical chemistry chemical physics : PCCP (2022)
Paramagnetic NMR data contain extremely accurate long-range information on metalloprotein structures and, when used in the frame of integrative structural biology approaches, they allow for the retrieval of structural details to a resolution that is not achievable using other techniques. Paramagnetic data thus represent an extremely powerful tool to refine protein models in solution, especially when coupled to X-ray or cryoelectron microscopy data, to monitor the formation of complexes and determine the relative arrangements of their components, and to highlight the presence of conformational heterogeneity. More recently, theoretical and computational advancements in quantum chemical calculations of paramagnetic NMR observables are progressively opening new routes in structural biology, because they allow for the determination of the structure within the coordination sphere of the metal center, thus acting as a loupe on sites that are difficult to observe but very important for protein function.
Keyphrases
- high resolution
- molecular dynamics
- electronic health record
- solid state
- magnetic resonance
- single molecule
- big data
- mass spectrometry
- molecular dynamics simulations
- healthcare
- protein protein
- binding protein
- small molecule
- high speed
- high throughput
- artificial intelligence
- single cell
- machine learning
- computed tomography
- health information
- tandem mass spectrometry
- contrast enhanced
- monte carlo