Deterministic global optimization and torsion angle dynamics for molecularstructure prediction

The problem of protein folding has become the subject of intense theoretica l and experimental study over the past few decades. This work presents a ne w method for protein structure prediction using distance and dihedral angle restraints derived from NMR data. Both the formulation and solution approa ch differ substantially from traditional molecular structure prediction tec hniques. The traditional formulation is recast as a constrained global opti mization problem whose solution is obtained through the use of the alpha BB algorithm, a deterministic global optimization approach suitable for nonco nvex constrained problems. To enhance the efficiency of this method, torsio n angle dynamics is introduced as an integral part of the solution approach . The proposed algorithm is tested on the Compstatin structure prediction p roblem. (C) 2000 Elsevier Science Ltd. All rights reserved.