𝔖 Bobbio Scriptorium
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Molecular conformations from distance matrices

✍ Scribed by W. Glunt; T.L. Hayden; M. Raydan

Book ID
102880770
Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
717 KB
Volume
14
Category
Article
ISSN
0192-8651

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✦ Synopsis

Two algorithms are introduced that show exceptional promise in finding molecular conformations using distance geometry on nuclear magnetic resonance data. The f i s t algorithm is a gradient version of the majorization algorithm from multidimensional scaling. The main contribution is a large decrease in CPU time. The second algorithm is an iterative algorithm between possible conformations obtained from the f i s t algorithm and permissible data points near the configuration. These ideas are similar to alternating least squares or alternating projections on convex sets. The iterations significantly improve the conformation from the first algorithm when applied to the small peptide E. coZi STh enterotoxin.

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