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Bfmp: a method for discretizing and visualizing pyranose conformations

Makeneni, Spandana
; 
Foley, B. Lachele
; 
Woods, Robert J.
Identifiers
http://hdl.handle.net/10379/12600
https://doi.org/10.13025/28952
Repository DOI
10.1021/ci500325b
Publication Date
2014-10-27
Keywords
l-iduronic acid, boat conformation, antithrombin-iii, ring flexibility, heparan-sulfate, glycosylation, mechanism, cancer, mannosidases, transitions
Type
Article
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Citation
Makeneni, Spandana; Foley, B. Lachele; Woods, Robert J. (2014). Bfmp: a method for discretizing and visualizing pyranose conformations. Journal of Chemical Information and Modeling 54 (10), 2744-2750
Abstract
We report a new classification method for pyranose ring conformations called Best-fit, Four-Membered Plane (BFMP), which describes pyranose ring conformations based on reference planes defined by four atoms. The method is able to characterize all asymmetrical and symmetrical shapes of a pyran ring, is readily automated, easy to interpret, and maps trivially to IUPAC definitions. It also provides a qualitative measurement of the distortion of the ring. Example applications include the analysis of data from crystal structures and molecular dynamics simulations.
Funder
Publisher
American Chemical Society (ACS)
Publisher DOI
Rights
Attribution-NonCommercial-NoDerivs 3.0 Ireland
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Externally hosted open access publications with University of Galway authors (2)