[Statistical weights of conformers of thyroliberin molecule and the averaging of its calculated structural...

A statistical ensemble of thyroliberin conformations has been generated using Monte-Carlo techniques. The averaged vicinal coupling constants for the peptide backbone and His side chain, percentage of prolyl cis-isomers and characteristics of possible intramolecular hydrogen bonds have been calculated. The obtained mean values are in good agreement with the experimental results. This fact indicates that the generated statistical ensemble is similar to the true one and evidences against the existence in solution of a single unique structure of thyroliberin.