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.
4th MGMS Frank Blaney Award: Dr Albert J Kooistra
To support postdoctoral and young independent researchers, and to remember MGMS founder member Dr Frank Blaney, the MGMS has established the MGMS Frank Blaney Award (formerly the MGMS Silver Jubilee Award). This is awarded to outstanding young researchers in the field.
We are delighted to announce that the Fourth MGMS Frank Blaney Award has been awarded to Dr. Albert J Kooistra, Dr Albert J Kooistra, an Assistant Professor at the University of Copenhagen, Denmark. Congratulations, Albert.
YMF-2021/22: Register Now !
This year, YMF-2021/22, the MGMS Young Modellers’ Forum 2021/22, will be held on Friday, 11th February, 2022. It will be held once again on zoom. Registration and abstract submission is now open!
Jeffry D. Madura Memorial Graphics Prize 2021
Awarded for: Figure 5 published in “Investigating molecular mechanism for the stability of ternary systems containing cetrimide, fatty alcohol and water by using computer simulation” by Hoang Dang Vu, Hung Hung Tran, Cao Phuong Cong, Hue Minh Thu Nguyen, Toan T. Nguyen
Published in 2020 in the Journal of Molecular Graphics and Modelling, Vol 95, March 2020, 107500
Jeffry D. Madura Memorial Graphics Prize 2021
Awarded for: Figure 5 published in “Investigating molecular mechanism for the stability of ternary systems containing cetrimide, fatty alcohol and water by using computer simulation” by Hoang Dang Vu, Hung Hung Tran, Cao Phuong Cong, Hue Minh Thu Nguyen, Toan T. Nguyen
Published in 2020 in the Journal of Molecular Graphics and Modelling, Vol 95, March 2020, 107500
Nominations Open: MGMS Frank Blaney Award 2021
To support postdoctoral and young independent researchers, and to remember MGMS founder member Dr Frank Blaney, the MGMS has established the MGMS Frank Blaney Award (formerly the MGMS Silver Jubilee Award). This is awarded to outstanding young researchers in the field.
The call for 2021 nominations can be downloaded here.
The last for submitting nominations is no later than 5th November 2021.
W. Graham Richards’ “A Scientific Life”
Amongst his many and significant contributions to chemistry, Graham Richards helped found the MGMS some 40 years ago. Graham recently let us know that his autobiography is now available in paperback, hardback, and Kindle format.
“A Scientific Life” is a great read, going from Graham’s earliest challenges like how he overcame polio as a child, and later dealt with the tragic loss of his beloved wife; to his career at Oxford, and periods working in Paris, Stanford, and Berkeley; to how he helped catalyze a dramatic shift in UK universities’ approach to their scientific discoveries and commercial opportunities; and how he helped raise £60 million to build the very impressive Chemistry Research Laboratory at the University of Oxford. Graham was instrumental in launching one of Oxford’s first start ups, Oxford Molecular, which at its peak was valued at nearly £450,000,000. Graham supervised some 58 Oxford research students (myself included), and 24 postdoctoral researchers, and hosted 21 sabbatical visitors. He is still very much active, and hasn’t quite retired.
It is very funny in places (the poor paraplegic corgi who helped secure scientific funding made me laugh out loud…), but most of all highlights Graham’s role in how computers have transformed molecular science.
— Garrett M. Morris
Note: Graham will be giving the Keynote, ‘The Origins of the MGMS’, at the MGMS@40 Meeting on Friday, 24th September 2021.
Join us for the MGMS at 40 meeting
Friday, 24th September, 2021
9AM ET / 2PM BST / 3PM CET.
Online 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:
- Prof. W. Graham Richards, CBE FRS FRSC CChem, Chairperson at Oxford Drug Design, a founding member of the Molecular Graphics Society (now the MGMS)
- Prof. Christopher Rowley, Department of Chemistry, Carleton University, Canada
- Dr Isidro Cortés-Ciriano, EMBL-EBI, Hinxton, Cambridge, UK
- Prof. Fernanda Duarte-Gonzalez, Department of Chemistry, University of Oxford, UK
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!