All Outputs (2)

Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation (2024)
Journal Article
Erastova, V., Evans, I. R., Glossop, W. N., Guryel, S., Hodgkinson, P., Kerr, H. E., Oganesyan, V. S., Softley, L. K., Wickins, H. M., & Wilson, M. R. (2024). Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation. Journal of the American Chemical Society, 146(27), 18360-18369. https://doi.org/10.1021/jacs.4c03246

2H solid-state NMR and atomistic molecular dynamics (MD) simulations are used to understand the disorder of guest solvent molecules in two cocrystal solvates of the pharmaceutical furosemide. Traditional approaches to interpreting the NMR data fail t... Read More about Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation.

Crystal size, shape, and conformational changes drive both the disappearance and reappearance of ritonavir polymorphs in the mill. (2024)
Journal Article
Sacchi, P., Wright, S. E., Neoptolemou, P., Lampronti, G. I., Rajagopalan, A. K., Kras, W., …Cruz-Cabeza, A. J. (2024). Crystal size, shape, and conformational changes drive both the disappearance and reappearance of ritonavir polymorphs in the mill. Proceedings of the National Academy of Sciences, 121(15), Article e2319127121. https://doi.org/10.1073/pnas.2319127121

Organic compounds can crystallize in different forms known as polymorphs. Discovery and control of polymorphism is crucial to the pharmaceutical industry since different polymorphs can have significantly different physical properties which impacts th... Read More about Crystal size, shape, and conformational changes drive both the disappearance and reappearance of ritonavir polymorphs in the mill..