Prediction of peptides in the fermented cocoa storage protein,with reference to the modelled 3D structure

The amino acid sequence and a model for the three-dimensional (3D) structure of the cocoa storage protein have been combined with available data from protease digestions to aid understanding of factors that contribute to the characteristic cocoa aroma. Data reported for the free amino acids liberated during extensive digestions, modelling the fermentation process, are compared to computer predictions. Since good agreement is obtained between experiment and theory for the free amino acids, the modelling can be used to study properties not yet reported experimentally. In particular, the peptides that remain after digestion are predicted, highlighting those sequences which may play important roles in the production of cocoa aroma. This approach could prove equally useful in understanding other such systems. © 1998 SCI.