Correlation function method for conformations of model proteins

Generalized integral equations for a complete set of intramolecular correlation functions are employed to predict the conformation of heteropolymers, e.g., proteins. The theory incorporates short- and long-range aspects of polymer interactions. Given pairwise interaction potentials between units in the chain, such as repulsive, dispersive, Coulomb and hydrogen bonding interactions, the coupled, self-consistent integral equations are shown to yield a helical form, beta form, or a folded three dimensional structure, depending on the linear sequence of the model protein molecule. Three dimensional structures for these sequences are obtained from the distance matrix via an embedding algorithm.