Puckering Coordinates of Monocyclic Rings by Triangular Decomposition

Date
2007-03-17
Authors
Hill, Anthony
Reilly, Peter
Reilly, Peter
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Chemical and Biological Engineering
Abstract

We describe a new method of describing the pucker of an N-member monocyclic ring using N−3 parameters. To accomplish this, three ring atoms define a reference plane, and the remainder of the ring is decomposed into triangular flaps. The angle of incidence for each flap upon the reference plane is then measured. The combination of these angles is characteristic of the ring's pucker. This puckering coordinate system is compared to existing reduced parameter systems to describe rings using a cyclohexane molecule. We show that this method has the same descriptive power of previous systems while offering advantages in molecular simulations.

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Posted with permission from Journal of Chemical Information and Modeling, 47, no. 3 (2007): 1031–1035. doi:10.1021/ci600492e. Copyright 2007 American Chemical Society.

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