Investigation of the Ergopeptide Epimerization Process

Computation

Karsten Andrae¹  Stefan Merkel²  Vedat Durmaz¹  Konstantin Fackeldey¹  Robert Köppen²  Marcus Weber¹ 

[1] Konrad-Zuse-Zentrum für Informationstechnik Berlin, Takustr. 7, 14195 Berlin, Germany; E-Mails:;BAM Federal Institute for Materials Research and Testing, Richard-Willstätter-Str. 11, 1248 Berlin, Germany; E-Mails:

关键词: ergopeptide;    epimerization;    hybrid monte carlo;    molecular dynamics;    conformation;    quantum mechanics;   

DOI  :  10.3390/computation2030102

来源: mdpi

【 摘 要 】

Ergopeptides, like ergocornine and α-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.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland.