ENERGY MINIMIZATION OF PEPTIDE ANALOGS USING GENETIC ALGORITHMS

A genetic algorithm is used to minimize the energy of peptide analogues in the dihedral angle space. It is interfaced to MOPAC, which computes the energy employing the AM1 Hamiltonian. The genetic algorithm identified the global energy minimum of glycine dipeptide analogue, alanine dipeptide analogue, diglycine, and dialanine. It identified three low-energy conformations of tetraalanine, including the reported global minimum, all of which contained three hydrogen bonds. A structure with a lower energy than the reported global minimum has been generated in which one hydrogen bond is replaced by another one. (C) 1995 by John Wiley & Sons, Inc.