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Investigation of the Ergopeptide Epimerization Process

Authors :
Karsten Andrae
Stefan Merkel
Vedat Durmaz
Konstantin Fackeldey
Robert Köppen
Marcus Weber
Matthias Koch
Source :
Computation, Vol 2, Iss 3, Pp 102-111 (2014)
Publication Year :
2014
Publisher :
MDPI AG, 2014.

Abstract

Ergopeptides, like ergocornine and a-ergocryptine, exist in an S- and in an R-configuration. Kinetic experiments imply that certain configurations are preferred depending on the solvent. The experimental methods are explained in this article. Furthermore, computational methods are used to understand this configurational preference. Standard quantum chemical methods can predict the favored configurations by using minimum energy calculations on the potential energy landscape. However, the explicit role of the solvent is not revealed by this type of methods. In order to better understand its influence, classical mechanical molecular simulations are applied. It appears from our research that “folding” the ergopeptide molecules into an intermediate state (between the S- and the R-configuration) is mechanically hindered for the preferred configurations.

Details

Language :
English
ISSN :
20793197
Volume :
2
Issue :
3
Database :
Directory of Open Access Journals
Journal :
Computation
Publication Type :
Academic Journal
Accession number :
edsdoj.0df4984b10974c7289739fe11f0d09ec
Document Type :
article
Full Text :
https://doi.org/10.3390/computation2030102