BFMP: A Method for Discretizing and Visualizing Pyranose Conformations

详细信息    查看全文

• 作者：Spandana Makeneni ; B. Lachele Foley ; Robert J. Woods
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2014
• 出版时间：October 27, 2014
• 年：2014
• 卷：54
• 期：10
• 页码：2744-2750
• 全文大小：376K
• ISSN：1549-960X

文摘

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.