On the Calculation of Puckering Free Energy Surfaces
Abstract
Cremer-Pople puckering coordinates appear to be the natural candidate variables to explore the conformational space of cyclic compounds, and in literature different parametrizations have been used to this end. However, while every parametrization is equivalent in identifying conformations, it is not obvious that they can also act as proper collective variables for the exploration of the puckered conformations free energy surface. It is shown that only the polar parametrization is fit to produce an unbiased estimate of the free energy landscape. As an example, the case of a six-membered ring, glucuronic acid, is presented, showing the artefacts that are generated when a wrong parametrization is used.
Keywords
Cite
@article{arxiv.0904.1473,
title = {On the Calculation of Puckering Free Energy Surfaces},
author = {Marcello Sega and Emmanuel Autieri and Francesco Pederiva},
journal= {arXiv preprint arXiv:0904.1473},
year = {2015}
}
Comments
14 pages, 4 figures, REVTeX4, submitted to J. Chem. Phys