A parallel tabu search for conformational energy optimization of oligopeptides

We have developed and implemented a tabu search heuristic (TS) to determine the best energy minimum for oligopeptides. Our test molecule was Met-enkep halin, a pentapetide that over the years has been used as a validation mode l for many global optimizers. The test potential energy function was ECEPP/ 3. Our tabu search implementation is based on assigning integer values to t he variables to be optimized, and in facilitating the diversification and i ntensification of the search. The final output from the TS is treated with a local optimizer, and our best result competes both in quality and CPU tim e with those reported in the literature. The results indicate that TS is an efficient algorithm for conformational searches. We present a parallel TS version along with experimental results that show that this algorithm allow s significant increases in speed. (C) 2000 John Wiley & Sons, Inc.