A novel canonical dual computational approach for prion AGAAAAGA amyloid fibril molecular modeling

► Study of prion AGAAAAGA amyloid fibril molecular structures. ► Sum of van der Waals radii regarding the minimization point of the Lennard-Jones potential energy. ► Mathematical model into a global optimization molecular distance geometry problem. ► Use of a novel canonical dual computational approach to solve the model. ► Use of computational chemistry Amber package to refine the model.