Related Experiment Video
Updated: Apr 16, 2026
14:55
Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
16.2K
Solution conformation of carbohydrates: a view by using NMR assisted by modeling
Dolores Díaz1, Angeles Canales-Mayordomo, F Javier Cañada
1Centro de Investigaciones Biológicas, CIB-CSIC, Madrid, Spain.
Methods in Molecular Biology (Clifton, N.J.)
|March 11, 2015
Summary
Determining complex carbohydrate structures in solution is challenging. This study presents a protocol combining NMR spectroscopy and molecular modeling to assign resonances and calculate structures for better understanding carbohydrate chemistry.
Area of Science:
- Carbohydrate Chemistry
- Structural Biology
- Computational Chemistry
Background:
- Structural elucidation of complex carbohydrates in solution is difficult due to limited NMR chemical shift dispersion.
- Advanced Nuclear Magnetic Resonance (NMR) techniques and molecular modeling are essential for carbohydrate structure determination.
Purpose of the Study:
- To describe a general protocol for the structural elucidation of complex carbohydrates in solution.
- To detail methods for resonance assignment and inter-proton distance determination using NMR.
- To present computational tools for generating solution structures of saccharides.
Main Methods:
- Utilized homonuclear and heteronuclear NMR experiments (1H and 13C) for resonance assignment.
- Employed NMR to determine inter-proton distances within saccharide molecules.
- Applied computational modeling tools and procedures to generate ensembles of solution structures.
Main Results:
- A comprehensive protocol for assigning NMR resonances in complex carbohydrates was established.
- Inter-proton distances crucial for structural analysis were successfully determined.
- Ensembles of geometries representing saccharide structures in solution were generated using computational methods.
Conclusions:
- The presented protocol effectively integrates NMR spectroscopy and computational modeling for carbohydrate structure elucidation.
- This approach provides a robust framework for determining the solution structures of complex carbohydrates.
- The methodology facilitates a deeper understanding of carbohydrate conformation and dynamics in biological contexts.
Related Concept Videos
00:52¹H NMR of Conformationally Flexible Molecules: Temporal Resolution
1.4K
At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
1.4K
01:15¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
1.8K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
1.8K
02:06Newman Projections
24.7K
Different notations are used to represent the three-dimensional structure of molecules on two-dimensional surfaces. One of the most commonly used representations is the dash-wedge formula. The dashed wedges, solid wedges, and the plane lines indicate the groups situated behind the plane, coming out of the plane, and in the plane, respectively.
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as...
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as...
24.7K
02:18Fischer Projections
18.1K
Learning to draw Fischer projections of molecules and understanding their relevance plays a crucial role in the visual depiction of organic molecules. A Fischer projection is a two-dimensional projection on a planar surface to simplify the three-dimensional wedge–dash representation of molecules. This is especially helpful in the case of molecules with multiple chiral centers that can be difficult to draw. Here, all the bonds of interest are represented as horizontal or vertical lines.
18.1K
02:00Molecular Models
45.8K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
45.8K
03:25Chemistry of Carbohydrates
37.3K
37.3K