Atomic-level structure determination of amorphous molecular solids by NMR.

ABSTRACT: Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder leads to a high degree of overlap between measured signals, and prevents the unambiguous identification of a single modeled periodic structure as representative of the whole material. Here, we determine the atomic-level ensemble structure of the amorphous form of the drug AZD4625 by combining solid-state NMR experiments with molecular dynamics (MD) simulations and machine-learned chemical shifts. By considering the combined shifts of all ¹H and ¹³C atomic sites in the molecule, we determine the structure of the amor

SUBMITTER: Cordova M 

PROVIDER: S-EPMC10447443 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature