Issue 52 | December 2023
Dear reader,

The BioExcel Summer School on biomolecular simulations will take place next year in June and registration will soon open. See the article for more information on this key BioExcel training event. Information on the Alchemical Free Energy workshop and how to register for it is is also available in this issue. If you are interested in joining the GROMACS development team there is a postdoc opening available, but hurry as the application deadline is in early January. Check out the latest on the progress with our Ambassador Program and register for our first webinar of 2024. Finally, two of our partners provide a perspective on the importance of Molecular Dynamics databases.
It has been an eventful year for BioExcel and we look forward to bringing you more information next year about additional developments, events and more. Wishing you happy holidays!

The BioExcel Team

BioExcel Summer School 2024

Save the date! Registration for the BioExcel Summer School 2024 opens on 15 January 2024.
Set in a beautiful location this is a popular event primarily intended for PhD and post-doctoral researchers using or planning to use biomolecular modeling and simulation in their everyday research. Participants will learn to make use of the BioExcel flagship software and tools: GROMACS, HADDOCK, PMX and BioBB. The trainers, developers and/or experts in the use of the software will provide guidance and support. Participants will also be able to present their work during the scheduled poster session and the poster prize winners will be invited to present at a future BioExcel webinar.
We will only be able to accept participants from EuroHPC Joint Undertaking members.

Alchemical Free Energy workshop 2024

Registration is open for the Alchemical Free Energy workshop 2024 which will be held in Scheltema in Leiden, The Netherlands, between 13 and 15 May 2024. This is the event to attend to be at the cutting edge of Free Energy calculations in drug design. More information and registration.

Job opening: postdoc position in GPU algorithms for molecular dynamics with GROMACS

We are looking for an HPC expert to contribute to one or multiple projects related to the GROMACS molecular simulation software. The position is based at the KTH Royal Institute of Technology, Stockholm, Sweden.
The deadline for applications is 8 January 2024. Find out more and apply.

Ambassador Program update

Since the launch of our Ambassador Program in June this year we have grown our Ambassador Council membership to 18 countries being represented and have set out a program (subject to change) for bi-yearly events until the end 2026. These Ambassador Program events aim to bring training on the use of BioExcel flagship codes and their application to the various communities across Europe. Check out the latest on our dedicated page.

Webinar series 2024

We restart our webinar series on the 6 February 2024 with a presentation by Robin Skånberg and Mathieu Linares on the VIAMD software for visual analysis of molecular dynamics. Find our more and register for the webinar here.
Following this our next webinar will be in March and will focus on the latest version of GROMACS. Watch this space and keep checking the BioExcel website for updates!

Perspective: Molecular Dynamics databases

The last two decades has seen the development of repositories and integrated platforms for the storage and access to information related to molecular dynamics simulations. Richard Norman (Norman Consulting) and Adam Hospital (IRB Barcelona) provide a brief perspective on the importance and current state of molecular dynamics databases.

Request: please acknowledge BioExcel support

We are passionate about providing high quality support to users of our codes and have done so for many years. We have a small favour to ask those who have received this support and read this message.
Please take a moment to acknowledge the BioExcel Centre of Excellence as part of your dissemination through journals, presentations or other forms of communication. It would mean the world to us! Further, we would be delighted if you could drop us a quick email at to let us know how we have helped you. Thank you for your continued support!
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