Kirschner publishes research on alcohols and proteins

Dr. Kirschner, H-BRS's International Chair, has recently published two research papers that are both open access. The most recent one was published in the American Chemical Society's Omega journal and was coauthored with Prof. Drs. Wolfgang Heiden and Dirk Reith. This article details their quantum mechanics investigation of the structures and relative energies for the conformations of four small alcohols. To date, this paper represents the most comprehensive conformational study of small alcohol molecules.  

The second article published at the end of last year was the result of a collaboration with Austen Bernardi and Prof. Dr. Roland Faller from the University of California, Davis (USA). Published in PLoS One, the multidisciplinary journal from the Public Library of Science publishers, the article presents a molecular dynamics study of human glycoprotein butyrylcholinesterase. This protein was focused upon due to its capability of removing specific toxic nerve agents from the body. Austen Bernardi was a guest researcher here at H-BRS in Prof. Dr. Reith's lab for 3 months during 2016.

Articles

Karl N. Kirschner, Wolfgang Heiden and Dirk Reith, Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces, ACS Omega, 2018, 3 (1), pp 419–432. (http://pubs.acs.org/doi/full/10.1021/acsomega.7b01367)

Austen Bernardi, Karl N. Kirschner, Roland Faller,Structural Analysis of Human Glycoprotein Butyrylcholinesterase using Atomistic Molecular Dynamics: The Importance of Glycosylation Site ASN₂₄₁, PLOS ONE, 2017, 12 (11), pp 1-17. (https://doi.org/10.1371/journal.pone.0187994)