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Updated: Mar 8, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
The Structure of Glycine Dihydrate: Implications for the Crystallization of Glycine from Solution and Its Structure
Wenqian Xu1, Qiang Zhu2,3, Chunhua Tony Hu4
1X-ray Science Division, Advanced Photon Source, Argonne National Laboratory, Argonne, IL, 60439, USA.
Abstract:
Glycine, the simplest amino acid, is also the most polymorphous. Herein, we report the structure determination of a long unknown phase of glycine, which was first reported by Pyne and Suryanarayanan in 2001. To date, this phase has only been prepared at 208 K as nanocrystals within ice. Through computational crystal-structure prediction and powder X-ray diffraction methods, we identified this elusive phase as glycine dihydrate (GDH), representing the first report on the structure of a hydrated glycine structure. The structure of GDH has important implications for the state of glycine in aqueous solution and the mechanisms of glycine crystallization. GDH may also be the form of glycine that comes to Earth from extraterrestrial sources.
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