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The Structure of the Protonated Serine Octamer

MPS-Authors
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Marianski,  Mateusz
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Warnke,  Stephan
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Baldauf,  Carsten
Theory, Fritz Haber Institute, Max Planck Society;

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Helden,  Gert von
Molecular Physics, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons130885

Seo,  Jongcheol
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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jacs.8b02118.pdf
(Publisher version), 2MB

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Citation

Scutelnic, V., Perez, M. A. S., Marianski, M., Warnke, S., Gregor, A., Rothlisberger, U., et al. (2018). The Structure of the Protonated Serine Octamer. Journal of the American Chemical Society, 140(24), 7554-7560. doi:10.1021/jacs.8b02118.


Cite as: http://hdl.handle.net/21.11116/0000-0001-6ABE-3
Abstract
The amino acid serine has long been known to form a protonated “magic-number” cluster containing eight monomer units that shows an unusually high abundance in mass spectra and has a remarkable homochiral preference. Despite many experimental and theoretical studies, there is no consensus on a Ser8H+ structure that is in agreement with all experimental observations. Here, we present the structure of Ser8H+ determined by a combination of infrared spectroscopy and ab initio molecular dynamics simulations. The three-dimensional structure that we determine is ∼25 kcal mol-1 more stable than the previous most stable published structure and explains both the homochiral preference and the experimentally observed facile replacement of two serine units.