High performance computing and communications Grand Challenges program: Computational structural biology. Final report, August 15, 1992--January 14, 1997

The Grand Challenge project consists of two elements: (1) a hierarchical methodology for 3D protein structure prediction; and (2) development of a parallel computing environment, the Protein Folding Workbench, for carrying out a variety of protein structure prediction/modeling computations. During the first three years of this project the author focused on the use of selected proteins from the Brookhaven Protein Data Base (PDB) of known structures to provide validation of the prediction algorithms and their software implementation, both serial and parallel. Two proteins in particular have been selected to provide the project with direct interaction with experimental molecular biology. A variety of site-specific mutagenesis experiments are performed on these two proteins to explore the many-to-one mapping characteristics of sequence to structure