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.


‘MD in Pharma’ one day meeting, 31st March 2023

Molecular dynamics (MD) has established itself as a key tool in the pharmaceutical industry and drug development pipeline. Traditionally, free energy calculations have been used to predict the binding affinity of small molecules in the drug design cycle and remain a core method in the field. Although extremely useful, other approaches have been developed in a variety of industrial settings that go beyond the traditional free energy approach. The “MD in Pharma” meeting aims to highlight some of the key developments of MD applied in the pharmaceutical industry and stimulate discussion about the future direction of new and emerging methodologies.Location: Brunei Lecture Theatre, SOAS, 10 Thornhaugh St, London WC1H 0XG, UK (nearest tube station = Russell Square)

Website: https://mdinpharma.wordpress.com/Registration links:•       Eventbrite Page (to purchase tickets):•       Registration formPLEASE NOTE: Both links must be followed and completed to ensure your place at the event.Registration closes March 17th 2023. See you there!


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.


MGMS Frank Blaney Award 2022: Call for nominations

To support postdoctoral and young independent researchers, and to remember MGMS founder member Dr Frank Blaney, the MGMS has established the Frank Blaney Award (formerly the Silver Jubilee Award). This is awarded to outstanding young researchers in the field.

Nominations are now sought for the MGMS Frank Blaney Award 2022. All aspects of each candidate’s contributions to the field of molecular modelling and related areas (covering computational molecular science, including the development of methods, scientific hypotheses and insights, research presentations, patents, software and algorithms) may be considered by the Award Committee.

More details on the Prize page. 


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.