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Molecular Dynamics simulation and Machine-Learned Chemical Shifts Predict NMR Spectra and Dynamics in Amorphous Drug Materials [dataset] Open Access

Understanding structure and dynamics in amorphous drugs is crucial to understanding their stability, but typical experimental probes provide limited molecular-level insight. Molecular Dynamics simulations were used to model the amorphous forms of the drug irbesartan. Linewidths of 13C and 15N spectra generated from chemical shifts predicted by the ShiftML2 machine-learning model were in excellent agreement with experiment, demonstrating that the effects of fast motions (“β relaxation”) were correctly described. Measurements of 13C shift anisotropies confirm the results of MD simulation in which the glass transition has no impact on molecular reorientation, while 1H T1ρ measurements indicate that diffusional motion dominates the slower dynamics (“α relaxation”). Together, MD and NMR provide a comprehensive picture of structure and dynamics in these systems either side of the glass transition, with excellent agreement between computational and experimental results.

Descriptions

Resource type

Dataset

Contributors

Creator: Guest, Jamie ¹
Data collector: Guest, Jamie ¹
Data curator: Guest, Jamie ¹
Data collector: Fu, Jiafan ¹
Contact person: Hodgkinson, Paul ¹

¹ Durham University, UK

Funder

Engineering and Physical Sciences Research Council
GlaxoSmithKline

Research methods

Solid-state NMR Molecular dynamics simulation Machine-learning models

Other description

Keyword

solid state
NMR
chemical shift
amorphous pharmaceuticals
MD simulation

Subject

Nuclear magnetic resonance spectroscopy
Molecular dynamics--Computer simulation
Amorphous substances
Drugs

Location

Language

Cited in

Identifier

ark:/32150/r1x346d420k
doi:10.15128/r1x346d420k

Rights

Creative Commons Attribution 4.0 International (CC BY)

Publisher

Durham University

Date Created

2026-04-15

File Details

Depositor

P. Hodgkinson

Date Uploaded

15 April 2026, 14:04:32

Date Modified

17 April 2026, 10:04:11

Audit Status

Audits have not yet been run on this file.

Characterization

File format: zip (ZIP Format)

Mime type: application/zip

File size: 4396400438

Last modified: 2026:04:15 15:17:48+01:00

Filename: MDamorphous data.zip

Original checksum: 0c63429b856cbb4cf766e761ff21f329