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Computation 2014, 2(3), 102-111; doi:10.3390/computation2030102

Investigation of the Ergopeptide Epimerization Process

1
Konrad-Zuse-Zentrum f¨ur Informationstechnik Berlin, Takustr. 7, 14195 Berlin, Germany
2
BAM Federal Institute for Materials Research and Testing, Richard-Willstätter-Str. 11, 1248 Berlin, Germany
*
Author to whom correspondence should be addressed.
Received: 16 August 2013 / Revised: 10 July 2014 / Accepted: 22 July 2014 / Published: 8 August 2014
(This article belongs to the Section Computational Chemistry)
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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. View Full-Text
Keywords: ergopeptide; epimerization; hybrid monte carlo; molecular dynamics; conformation; quantum mechanics ergopeptide; epimerization; hybrid monte carlo; molecular dynamics; conformation; quantum mechanics
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This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Andrae, K.; Merkel, S.; Durmaz, V.; Fackeldey, K.; Köppen, R.; Weber, M.; Koch, M. Investigation of the Ergopeptide Epimerization Process. Computation 2014, 2, 102-111.

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