BFMP: a method for discretizing and visualizing pyranose conformations.

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.

SUBMITTER: Makeneni S 

PROVIDER: S-EPMC4210171 | biostudies-literature | 2014 Oct

REPOSITORIES: biostudies-literature