Torda AE Brunne RM Huber T Kessler H van Gunsteren WF 1993 We describe a new penalty function for use in restrained molecular dynamics simulations which allows experimental J-coupling information to be enforced as a time-averaged, rather than instantaneous, quantity. The pseudo-energy term has been formulated in terms of a calculated J value (a measured quantity) rather than the relevant dihedral angle (a derived quantity). This accounts for the distinct non-linearity of the coupling constant with respect to either Cartesian coordinates or dihedral angles. Example simulations of the cyclic decapeptide antamanide show the procedure's ability to enforce experimental restraints while exploring a large region of conformational space and producing a relatively small disturbance of the physical force field. https://sonar.ch/global/documents/71722 eng info:eu-repo/semantics/altIdentifier/doi/10.1007/bf00242475 info:eu-repo/semantics/altIdentifier/pmid/8448435 Journal of biomolecular NMR. - 1993 Amino Acid Sequence Calorimetry Computer Simulation Magnetic Resonance Spectroscopy Mathematics Models, Theoretical Molecular Sequence Data Oligopeptides Peptides, Cyclic Protein Conformation Structure refinement using time-averaged J-coupling constant restraints. http://purl.org/coar/resource_type/c_6501