Related Experiment Video
Updated: Feb 26, 2026
14:55
Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
16.1K
Rapid Assignment of Chemical Shifts From Crystal Structures in Solid-State NMR
Ruben Rodriguez-Madrid1, Jacob Brian Holmes1,2, Lyndon Emsley1,2
1Laboratory of Magnetic Resonance, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland.
Angewandte Chemie (International Ed. in English)
|February 24, 2026
Summary
This study introduces a fast 3D structure validation method using crystal structure predictions for Bayesian probabilistic chemical shift assignment in solid-state NMR. This approach enhances confidence in assigning 1H and 13C nuclei for complex molecules.
Area of Science:
- Solid-state Nuclear Magnetic Resonance (NMR) spectroscopy.
- Structural biology and computational chemistry.
Background:
- Chemical shift assignment in solid-state NMR is complex, typically requiring multiple 1D and 2D experiments to map covalent backbone connectivities.
- Existing Bayesian probabilistic assignment methods leverage fragment analysis and chemical shift databases.
Purpose of the Study:
- To develop a rapid 3D structure validation technique for solid-state NMR.
- To integrate crystal structure predictions into Bayesian probabilistic chemical shift assignment workflows.
Main Methods:
- Utilizing predicted crystal structures as initial input for Bayesian probabilistic assignment.
- Applying the method to validate 1H and 13C assignments for known molecular structures.
Main Results:
- Demonstrated improved confidence in chemical shift assignments for cocaine and Atuliflapon.
- Successfully applied the method to Lorlatinib, a molecule with Z' = 2, showcasing its applicability to complex systems.
Conclusions:
- The proposed method offers a fast and reliable approach for 3D structure validation in solid-state NMR.
- Integrating crystal structure predictions significantly enhances the accuracy and confidence of chemical shift assignments.
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