Novel Applications of Optimization to Molecule Design

We present results from the application of two conformational search methods genetic algorithms GA and parallel direct search methods for nding all of the low energy confor mations of a molecule that are within a certain energy of the global minimum Genetic algorithms are in a class of biologically motivated optimization methods that evolve a population of individ uals where individuals who are more t have a higher probability of surviving into subsequent generations The parallel direct search method PDS is a type of pattern search method that uses an adaptive grid to search for minima In addition we present a technique for performing energy minimization based on using a constrained optimization method