The essential synergy of MD simulation and NMR in understanding amorphous drug forms
(2024)
Journal Article
Guest, J. L., Bourne, E. A., Screen, M. A., Wilson, M. R., Pham, T. N., & Hodgkinson, P. (online). The essential synergy of MD simulation and NMR in understanding amorphous drug forms. Faraday Discussions, https://doi.org/10.1039/D4FD00097H
Molecular dynamics (MD) simulations and chemical shifts from machine learning are used to predict 15N, 13C and 1H chemical shifts for the amorphous form of the drug irbesartan. The molecules are observed to be highly dynamic well below the glass tran... Read More about The essential synergy of MD simulation and NMR in understanding amorphous drug forms.