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Bfmp: a method for discretizing and visualizing pyranose conformations

Makeneni, Spandana
; 
Foley, B. Lachele
; 
Woods, Robert J.
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http://hdl.handle.net/10379/12600
 https://doi.org/10.13025/28952
Publication Date
2014-10-27
Keywords
l-iduronic acid, boat conformation, antithrombin-iii, ring flexibility, heparan-sulfate, glycosylation, mechanism, cancer, mannosidases, transitions
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journal article
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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.
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American Chemical Society (ACS)
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