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The Journal of Chemical Physics
Article . 2009 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2009
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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On the calculation of puckering free energy surfaces

Authors: Sega, Marcello; Autieri, Emmanuel; Pederiva, Francesco;

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 artifacts that are generated when a wrong parametrization is used.

Country
Italy
Keywords

Chemical Physics (physics.chem-ph), Glucuronic Acid, Models, Chemical, Surface Properties, Biological Physics (physics.bio-ph), Physics - Chemical Physics, Thermodynamics, FOS: Physical sciences, Computer Simulation, Physics - Biological Physics

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
25
Top 10%
Top 10%
Top 10%
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bronze