Automated conformational analysis: Directed conformational search using the A* algorithm

来自 EBSCO

阅读量:

91

作者:

AR LeachK Prout

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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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DOI:

10.1002/jcc.540111012

被引量:

133

年份:

1990

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2015
被引量:15

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