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
21 رجب 1440
Accepted
19 رمضان 1440
First published
19 رمضان 1440

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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