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Issue 6, 1997
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Rapid conformation searching. Part 1. Diastereomeric compounds

Abstract

A procedure for rapidly searching the conformation space of diastereomers is presented and evaluated. In the examples considered, it finds the low energy conformations much more quickly than Monte-Carlo conformation searching. The computational cost of this procedure is substantially less than that of a Monte-Carlo, and the conformations that are found are biased towards low energy structures.

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Article type: Paper
DOI: 10.1039/A606711E
Citation: J. Chem. Soc., Perkin Trans. 2, 1997, 1201-1204
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    Rapid conformation searching. Part 1. Diastereomeric compounds

    J. M. Goodman and A. Bueno Saz, J. Chem. Soc., Perkin Trans. 2, 1997, 1201
    DOI: 10.1039/A606711E

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