Automated conformational analysis: Directed conformational search using the A* algorithm
Andrew R. Leach, Keith Prout · Journal of Computational Chemistry · 1990
Abstract A common requirement in conformational analysis is the identification of a molecule's lowest energy conformations. The application of the A* algorithm to this problem is examined. The algorithm uses heuristic information about the problem domain to direct the search and has been implemented in a system for performing automated conformational analysis. The method is detailed and sample results presented. Some limitations of the approach are identified.