The Structure of the Protonated Serine Octamer
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+...
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Veröffentlicht in: | Journal of the American Chemical Society 2018-06, Vol.140 (24), p.7554-7560 |
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Hauptverfasser: | , , , , , , , , , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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Zusammenfassung: | 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. |
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ISSN: | 0002-7863 1520-5126 |
DOI: | 10.1021/jacs.8b02118 |