Wednesday 19 October 2022 – Wednesday 19 October 2022

 

Wednesday, October 19th @ 10:00 am (BST)/ 11:00 am (CEST)/ 14:30 (IST)/ 18:00 (JST)/

If you’re using in silico methods for solid form risk assessment, then this free 90-minute, hands-on workshop is for you! 

Hydrogen bonds are important interactions for the stability of a crystal structure. Understanding hydrogen bonds is a crucial step in solid form assessment, as it allows you to investigate and identify potential stability and polymorphs risks. In this free 90-minute virtual workshop, you will learn tips and tricks to visualize hydrogen bonds in Mercury and we will then focus on how to use the Hydrogen Bond Statistics tool from CSD-Materials. This tool examines the geometry of the observed hydrogen bonds in a given structure in comparison to relevant structures in the CSD.

What we’ll cover

  • Basics of hydrogen bonds visualization in Mercury (definition of donors and acceptors, visualizing H-bonds patterns and networks).

  • Tips and tricks for hydrogen bonds visualization.

  • Hydrogen bond assessment using the Hydrogen Bond Statistics tool.

The concept was built in close collaboration with our Solid Form Design Centre partners at Pfizer.

The workshop will be recorded and all registered participants will have access to the recording.

Software requirements

As this is an interactive workshop, you’ll need access to Mercury with a CSD-Materials or CSD-Enterprise license. Full academic licenses include the software and functionality we use in this workshop.

If you do not have access to the CSD data and software, we can provide you with a temporary licence. When you register below, please check "No" to the question: "Do you or your institution have a current full CSD licence?" and we'll get you set up.

Entry requirements

This workshop is open to everyone who wants to learn hands-on how to use Mercury to visualize and assess hydrogen bonds.

Familiarity with Mercury would be ideal. If you have not used Mercury before, we would recommend the following module from our on-demand CSDU courses:

Who should attend?

  • Research scientists who need to understand solid materials

  • Materials scientists

  • Pharmaceutical formulations researchers

  • PhD and post-doc level researchers interested in how hydrogen bonding impacts crystal structures

  • Scientists involved in manufacturing crystalline products, looking to reduce bottlenecks and predict processing issues earlier.

 

If you have any questions, feel free to email: hello@ccdc.cam.ac.uk. We’re happy to help.

 

Register