Genetic Algorithms in Conformational Analysis
Nikhil U. Nair, Jonathan M. Goodman · Journal of Chemical Information and Computer Sciences · 1998
A genetic algorithm-based method has been designed and shown to be effective for the conformation searching of unbranched alkanes. A measure of diversity is defined and used to investigate the best parameter settings. Except for very short alkanes, genetic algorithms are very much more effective than Monte Carlo searches. The procedure can be used for molecules other than unbranched alkanes, and PM-toxin A is used as an example for which the method works well.