Structure determination of an amorphous drug through large-scale NMR predictions
Determining the structure of amorphous solids is important for optimization of pharmaceutical formulations, but direct relation of molecular dynamics (MD) simulations and NMR to achieve this is challenging. Here, the authors use a machine learning model of chemical shifts to solve the atomic-level s...
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Bibliographic Details
| Main Authors: |
Manuel Cordova,
Martins Balodis,
Albert Hofstetter,
Federico Paruzzo,
Sten O. Nilsson Lill,
Emma S. E. Eriksson,
Pierrick Berruyer,
Bruno Simões de Almeida,
Michael J. Quayle,
Stefan T. Norberg,
Anna Svensk Ankarberg,
Staffan Schantz,
Lyndon Emsley |
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| Format: | Article
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| Language: | English |
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| Published: |
Nature Publishing Group
2021-05-01
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| Series: | Nature Communications
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| Online Access: | https://doi.org/10.1038/s41467-021-23208-7
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