Issue 27, 2019

Determining short-lived solid forms during phase transformations using molecular dynamics

Abstract

The dehydration process of the widely studied drug theophylline is unravelled by combining molecular dynamics simulations with powder X-ray diffraction and solid-state NMR measurements and calculations. Based on the simulation, we determine a high-energy short-lived metastable crystal form, and additionally suggest the existence of a fast-converting form.

Graphical abstract: Determining short-lived solid forms during phase transformations using molecular dynamics

Supplementary files

Article information

Article type
Communication
Submitted
28 mar 2019
Accepted
24 may 2019
First published
24 may 2019

CrystEngComm, 2019,21, 4020-4024

Determining short-lived solid forms during phase transformations using molecular dynamics

A. S. Larsen, M. A. Olsen, H. Moustafa, F. H. Larsen, S. P. A. Sauer, J. Rantanen and A. Ø. Madsen, CrystEngComm, 2019, 21, 4020 DOI: 10.1039/C9CE00460B

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