Document Type

Article

Publication Date

3-17-2007

Journal or Book Title

Journal of Chemical Information and Modeling

Volume

47

Issue

3

First Page

1031

Last Page

1035

DOI

10.1021/ci600492e

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.

Comments

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.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

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