DIRECT SEARCH METHODS FOR THE MOLECULAR-CONFORMATION PROBLEM

An important area of research in computational biochemistry is the des ign of molecules for specific applications. The design of these molecu les, which depends on the accurate determination of their three-dimens ional structure, can be formulated as a global optimization problem. I n this article, we present results from the application of a new confo rmation searching method based on direct search methods. We compare th ese results to some earlier results using genetic algorithms and simul ated annealing. (C) 1994 John Wiley & Sons, Inc.