Molecular dynamics investigation of Helicobacter pylori chemotactic protein CheY1 and two mutants |
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Authors: | Yildirim Ahmet Tekpinar Mustafa Wassenaar Tsjerk A. |
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Affiliation: | 1.Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Straße 6, 44227, Dortmund, Germany ; |
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Abstract: | The Michael-Claisen domino (MCD) cyclization used in the lycopodine synthesis by Stork, was evaluated mechanistically using DFT calculations. Calculations suggest that a dianion is not formed, which conforms to classical dianion formation normally requiring strong kinetic bases. Instead ethoxide in ethanol produces a monoanionic species driving the MCD cyclization. This endeavor has opened up potential to expand the scope of this unique reaction and provide educational clarity. |
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