Structure determination of an amorphous drug through large-scale NMR predictions

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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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
Format: article
Language:EN
Published: Nature Portfolio 2021
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Science
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Online Access:https://doaj.org/article/be50705d880e426e950afb5d4b6e95a0
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https://doaj.org/article/be50705d880e426e950afb5d4b6e95a0

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