ECA webinars – stay tuned !

 

 

 

Speaker 

Prof. Lyndon Emsley
Institut des Sciences et Ingenierie Chimiques, École Polytechnique Fedérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

 

Structure elucidation of amorphous materials and microcrystalline solids in powder form is one of the key challenges in chemistry today. While techniques such as single crystal diffraction and cryo-electron microscopy are generally not able to characterize such materials, we will show how an approach based on measured NMR chemical shifts in combination with methods for large scale computation of shifts can rapidly determine full three-dimensional structures from powders.
For example, using a machine learning model of chemical shifts, we will demonstrate the complete atomic-level structure determination of amorphous pharmaceutical forms by combining dynamic nuclear polarization (DNP) enhanced solid-state NMR experiments with chemical shifts predicted using machine learning for MD simulations of large systems.
From these amorphous structures we then extract and analyze preferred conformations, H-bonding motifs, and intermolecular interactions in the amorphous sample in terms of the stabilization of the amorphous form of the drugs.

 

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Intro + ~45min + ~15min Q&A
When: Thursday, 13th November 2025 at 13:00 CEST (i.e. 1:00 p.m. in Paris/Berlin/Vienna…).
Where: Online :::::::link to registration::::::: 

 

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For inquiries please send a message to eca-webinar_at_ecanews.org.

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About the ECA Lunch webinars:

The ECA lunch webinars with an educational or scientific focus were invented following the strong wish to strengthen and vitalize the European crystallographic community. They are a monthly webinar series by the European Crystallographic Association (ECA) and involve all GIGs/SIGs.

The webinars are organized in an online setting such as Zoom (45min + 15min Q&A) and take place every first or second (depending on the schedule of other ECA activities) Thursday of a month at lunchtime (1:00 PM CET). Webinars will be announced via social media, mailing list, and here.

The webinars are organized by a steering committee of GIG01-members:
Breternitz, Joachim
Gaidamaka, Anna
Germann, Luzia
Hans, Philipp
Mazzeo, Paolo P.
Morana, Marta
Pisacic, Mateja
Prencipe, Michele

 

 

Advisory board:

Heinemann, Udo

van der Lee, Arie