A new constraint potential for the structure refinement of biomolecules in solution using experimental nuclear overhauser effect intensity

A new constraint potential is proposed for the refinement of the three‐dimensional structure of biomolecules in solution from nmr data. It is based on the nuclear Overhauser effect (NOE) intensity calculations, taking into account the spin diffusion phenomenon. For restrained energy minimization or molecular dynamics techniques, a constraint potential term expressed as a function of the negative inverse of the sixth power of the NOE intensities (NOE−1/6) is added to the classical potential energy function. The properties of this new NOE constraint potential are discussed and compared to those of a harmonic NOE intensity potential. The method integrated in the molecular modeling program GROMOS is tested on the regular α‐helical structure of a decaglycylpeptide.