3. Structural design

3.1 Calculation framework

Calculating the structure of a protein from NMR parameters involves determining a set of conformers of the molecule, each conformer being defined by the Cartesian coordinates of the atoms (figure 17 ). This is very different from X-ray crystallography, where only the conformations present in the crystal lattice are determined. As NMR studies molecules in solution with internal dynamics, it is normal that the end result is a set of conformations.

NMR structures are calculated using the formalism of classical...