Distance Mapping
Introduction
Commonly, computational methods, which explore the conformational space of oligosaccharides, are discussed in conjunction with experimental results mostly derived from NMR data. The nuclear Overhauser enhancement (NOE) allows to detect the proximity in space between protons that may be located in different, yet spatially neighbouring residues of oligosaccharides.
The DISTANCE MAPPING approach allows to draw distances of equal r as a function of the appropriate φ,ψ coordinates. A single pair of contours drawn for the lower and upper limits of r for one NOE encloses a torus-like region which still covers an infinite number of φ,ψ conformations.

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Step 1: Create Disaccharide with Sweet II:

(Select residues from menu or enter residue names manually)

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Analyzable atoms:
Hydrogens only (e.g. for interpretation of NOESY spectra)
Hydrogens, Oxygens and Nitrogens (e.g. for H-bond analysis)


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