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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-'I6) 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 a-helical structure of a decaglycylpeptide.

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