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BFMP: A Method for Discretizing and Visualizing Pyranose Conformations
[Image: see text] 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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2014
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4210171/ https://www.ncbi.nlm.nih.gov/pubmed/25289680 http://dx.doi.org/10.1021/ci500325b |
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author | Makeneni, Spandana Foley, B. Lachele Woods, Robert J. |
author_facet | Makeneni, Spandana Foley, B. Lachele Woods, Robert J. |
author_sort | Makeneni, Spandana |
collection | PubMed |
description | [Image: see text] 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. |
format | Online Article Text |
id | pubmed-4210171 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | American Chemical
Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-42101712015-10-07 BFMP: A Method for Discretizing and Visualizing Pyranose Conformations Makeneni, Spandana Foley, B. Lachele Woods, Robert J. J Chem Inf Model [Image: see text] 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. American Chemical Society 2014-10-07 2014-10-27 /pmc/articles/PMC4210171/ /pubmed/25289680 http://dx.doi.org/10.1021/ci500325b Text en Copyright © 2014 American Chemical Society Terms of Use (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) |
spellingShingle | Makeneni, Spandana Foley, B. Lachele Woods, Robert J. BFMP: A Method for Discretizing and Visualizing Pyranose Conformations |
title | BFMP: A
Method for Discretizing and Visualizing Pyranose Conformations |
title_full | BFMP: A
Method for Discretizing and Visualizing Pyranose Conformations |
title_fullStr | BFMP: A
Method for Discretizing and Visualizing Pyranose Conformations |
title_full_unstemmed | BFMP: A
Method for Discretizing and Visualizing Pyranose Conformations |
title_short | BFMP: A
Method for Discretizing and Visualizing Pyranose Conformations |
title_sort | bfmp: a
method for discretizing and visualizing pyranose conformations |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4210171/ https://www.ncbi.nlm.nih.gov/pubmed/25289680 http://dx.doi.org/10.1021/ci500325b |
work_keys_str_mv | AT makenenispandana bfmpamethodfordiscretizingandvisualizingpyranoseconformations AT foleyblachele bfmpamethodfordiscretizingandvisualizingpyranoseconformations AT woodsrobertj bfmpamethodfordiscretizingandvisualizingpyranoseconformations |