Three variations of genetic algorithm for searching biomolecular conformation space: Comparison of GAP 1.0, 2.0, and 3.0

Three genetic algorithm programs, GAP 1.0, 2.0, and 3.0, were used in conjunction with the ECEPP/2 force field to search the conformation space of [Met]‐enkephalin. Each program was proficient at quickly finding many diverse low‐energy conformers. Conformer populations displayed a variety of secondary structure motifs including those likely to bind to the μ‐opioid receptor. Limitations in the program's sampling behavior are discussed and method improvements are suggested. Although still in a developmental stage, the GAP programs represent a useful addition to conformational search techniques when no a priori structural information is available. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 1329–1342, 1999

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