Automated conformational analysis: Directed conformational search using the A* algorithm
摘要：
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.
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关键词：
Theoretical or Mathematical/ molecular configurations molecular energy level calculations physics computing/ directed conformational search A* algorithm lowest energy conformations heuristic information automated conformational analysis/ A3115 General mathematical and computational developments for atoms and molecules A3520B General molecular conformation and symmetry stereochemistry
DOI：
10.1002/jcc.540111012
被引量：
年份：
1990
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