5th MGMS Frank Blaney Award: Dr Kristaps Ermanis

Kristaps Ermanis is an Assistant Professor in the School of Chemistry at the University of Nottingham. He was appointed in 2021, having held a Leverhulme Early Career Fellowship at the University of Cambridge from 2017. Originally, he trained as a synthetic organic chemist, completing a PhD at the University of York on the total synthesis of phorboxazole B. His current research at Nottingham is focussed on automation and scale-up of computational methods, enabling large dataset generation and the computational design and discovery of new synthetic reactions.For more information about Kristaps’ research at Nottingham please visit the group website.


Join us for the Ninth Joint Sheffield Conference on Chemoinformatics

The Molecular Graphics and Modelling Society and the Chemical Structure Association Trust are organizing The Ninth Joint Sheffield Conference on Chemoinformatics (#shef2023), taking place at the University of Sheffield from the 19th to the 21st of June, 2023. This three-yearly international conference is very popular, you can learn more here https://cisrg.shef.ac.uk/shef2023/. Registration will open soon! Offers of papers are welcomed on new developments in all aspects of chemoinformatics, more details available on the event website. We look forward to welcoming you to Sheffield in June.


MD Analysis & Machine Learning Workshop

We are pleased to announce the MD Analysis & Machine Learning Workshop, run as part of the MGMS Early Career Workshop Initiative.

In collaboration with CCPBioSim, we are pleased to announce a 2-day hybrid (in-person/online) workshop titled “MDAnalysis and Machine Learning for Molecular Simulations” hosted by the University of Edinburgh on the 9-10th of June 2022, immediately following the 8th Annual CCPBioSim Conference.
The workshop will include both lecture and practical portions. We will cover topics including:
· The fundamentals and basics of MDAnalysis
· How to get started with machine learning and tools such as scikit-learn
· How to use MDAnalysis in conjunction with machine learning
· Applying these tools to your own research projects
The workshop is aimed at users in academia and industry who are already familiar with Python and molecular dynamics. Expert users and developers of machine learning tools and the MDAnalysis library will be present to help you during practical sessions and to answer your questions about how to integrate these tools into your workflows. We will also be holding office hours for extended tutoring – ask us for help with your own data!
The workshop is open to everyone, but places (both in-person and online) are limited.

Apply early using this Google form

The organising team is committed to diversity and inclusivity. Individuals belonging to underrepresented and marginalised groups in STEM/Software development are particularly encouraged to apply.*
*Women, non-binary, LGBTQIA+ individuals, Black, Asian and minority ethnic communities or traveller communities


The MGMS Early Career Workshop Initiative

The MGMS is pleased to announce a call for applications to the MGMS Early Career Workshop Initiative. Applicants are invited for proposals for on-line or in-person workshops or meetings on a topic that is broadly in line with the MGMS’s overall scientific remit, please see website for details of previous meetings for a rough guide. During coronavirus pandemic we encourage virtual initiatives, but when possible, in-person events can be planned (please refer to the UK government guidance).  For more details and application form please visit The MGMS Early Career Workshop Initiative page in Conferences menu, direct link here.


Join us for the MGMS at 40 meeting

Friday, 24th September, 2021

nline Event
Event Website

The Molecular Graphics and Modelling Society was formed in 1981 to bring together scientists working in different fields of study who have a common interest in molecular modelling and graphics. This year, to celebrate 40th anniversary of the society, we would like to invite you to participate in our half-day interactive event. Confirmed speakers include: 

There will be opportunities for poster presentations. During the meeting we will also try to identify major developments in the field in the last 40 years.  Participants with the most important and original entries will win a prize. At the end of the day we will hold the MGMS Annual General Meeting. Everyone is welcome!

Register now!