Outputs (2)

A tailored graphene supramolecular gel for pharmaceutical crystallization (2025)
Journal Article
Zhang, Q., Screen, M. A., Bowen, L., Xu, Y., Zhang, X., & Steed, J. W. (online). A tailored graphene supramolecular gel for pharmaceutical crystallization. Chemical Science, https://doi.org/10.1039/d4sc08087d

A graphene-based supramolecular gel was designed and prepared to control the crystallization process and polymorphism of pharmaceuticals. The gelators were modified at the end segments with pyrene moieties, which spontaneously interact with the graph... Read More about A tailored graphene supramolecular gel for pharmaceutical crystallization.

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 local environments are observed to be highly dynamic well below the g... Read More about The essential synergy of MD simulation and NMR in understanding amorphous drug forms.