Poster prize winners:
Asal Azar (University of Edinburgh)
Amy Gill (University of Warwick)
Lyna Benbouabdellah (Brunel University of London)
Author: shozeb
Jeffry D. Madura Memorial Graphics Prizes: 2024, 2025
Jeffry D. Madura Memorial Graphics Prize, 2024
Morales-Quintana L, Monsalve L, Bernales M, Figueroa CR, Valdenegro M, Olivares A, Álvarez F, Cherian S, Fuentes L.
Molecular dynamics simulation of the interaction of a raspberry polygalacturonase (RiPG) with a PG inhibiting protein (RiPGIP) isolated from ripening raspberry (Rubus idaeus cv. Heritage) fruit as a model to understand proteins interaction during fruit softening.
J Mol Graph Model. 2023 Jul;122:108502. doi: 10.1016/j.jmgm.2023.108502.
https://www.sciencedirect.com/science/article/pii/S1093326323001006#fig4
Jeffry D. Madura Memorial Graphics Prize, 2025
Tue-Ngeun P, Rakitikul W, Thinkumrob N, Hannongbua S, Meelua W, Jitonnom J.
Binding interactions and in silico ADME prediction of isoconessimine derivatives as potent acetylcholinesterase inhibitors.
J Mol Graph Model. 2024 Jun;129:108746. doi: 10.1016/j.jmgm.2024.108746.
https://www.sciencedirect.com/science/article/pii/S1093326324000469#fig3
MGMS Frank Blaney Award 2026: 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 2026. 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 can be found here.
Details of past winners can be found here.
8th MGMS Frank Blaney Award: Prof Phillipe Schwaller
The MGMS is delighted to announce that the 2025 Frank Blaney Award has been made to Professor Philippe Schwaller
Philippe is Assistant Professor of Digital Chemistry, in the Laboratory of Artificial Chemical Intelligence (LIAC), which he established in 2022 at EPFL (École Polytechnique Fédérale de Lausanne) in Switzerland. He was awarded his PhD by the University of Bern and has spent time working at IBM’s research centre in Zurich. Philippe’s team at EPFL focus their work on AI-accelerated discovery and synthesis of new molecules, both in life and materials sciences, and with an emphasis on sustainability – they have created the ChemCrow chemistry agent which integrates LLMs (Large Language Models) with a collection of specialised chemical tools. Other topic areas include high-throughput experimentation, catalysis, and open-source software resources.
You can learn more about Professor Schwaller and LIAC’s work at https://schwallergroup.github.io/
Many congratulations to Philippe!
MGMS Frank Blaney Award 2025: 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 2025. 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 can be found here.
Details of past winners can be found here.
Prof Graham Richards passes away
MGMS founder member and one of the leading lights in the development of computational chemistry, Professor Graham Richards, passed away on February 11th at the age of 85.
Graham was the first chairperson of the MGMS (then known simply as the Molecular Graphics Society) more than 40 years ago. He served as Head of the Department of Chemistry at Oxford University from 1997-2006 during a period of great change there, during which his organisational and business acumen served both the University and the Department very well. Graham’s research team has produced many people who have gone on to carve highly successful careers in computational chemistry and biology in industry and in academia, advancing the subject and its applications hugely. He was also the author of several books on the topic, and was a co-founder of Oxford Molecular Ltd. in 1989, and later of InhibOx, now Oxford Drug Design, which provides computational chemistry and biology services to pharma and biotech companies.
Having been born on the Wirral in 1939, Graham was educated at Birkenhead School before going up to Oxford in 1958 having been awarded a scholarship to Brasenose College to study chemistry. Despite this, he retained a faint Liverpool accent throughout his life! Graham was an emeritus Fellow of Brasenose, and a brief news item and obituary for Graham can be found on their website at https://www.bnc.ox.ac.uk/about-brasenose/news/2909-professor-graham-richards .
The MGMS would like to pass on its deepest sympathies and condolences to Graham’s family and colleagues – and indeed his other friends. Many of us in the Society today are feeling the loss of a friend. He will be very greatly missed.
The Society will look for opportunities for remembrance of Graham in due course.
Prof Martin Karplus passes away
The MGMS is deeply saddened to learn of the death of Honorary Member, Professor Martin Karplus at his home in Cambridge, Massachusetts, on December 28th 2024, at the age of 94.
He was an emeritus Professor of Chemistry at Harvard, and in a very long and highly distinguished career, he made significant contributions to computational and physical chemistry, including nuclear magnetic resonance spectroscopy, chemical dynamics, quantum chemistry, and molecular dynamics simulations of biological macromolecules. This culminated in his receipt of the Nobel Prize for Chemistry in 2013, jointly with Arieh Warshel and Michael Levitt.
The MGMS would like to offer our deepest condolences to Professor Karplus’ family and colleagues. He will be greatly missed but fondly and gratefully remembered by the computational chemistry and biology communities.
Prof Brendan Howlin
It is with great sadness that we have to report that Professor Brendan Howlin, the current MGMS Treasurer, passed away on 5th August. Brendan had been a member of the Society for many years, for the last six of which he served as Treasurer. He was a distinguished member of staff at the University of Surrey, where his research group pursued a broad range of interests in the field of molecular simulations and computational chemistry, including polymer modelling and drug design. The MGMS would like to offer its deepest condolences to Brendan’s family – he will be very sorely missed as a colleague and a friend.
Prof Brendan J Howlin’s obituary at the RSC can be found here.
Symposium: Computational Drug Design – A Tribute to Frank Blaney
October 4th, 2024 at GSK’s Medicines Research Centre in Stevenage
This symposium is organized in honour of Frank Blaney. Frank was an early adopter of computational chemistry, championing its use in industry and was a founding member of the MGMS. Known for his innovative work in molecular modelling and drug discovery, Frank’s many associations included Oxford University, Queen’s University Belfast, GSK, Sosei Heptares and the MGMS.
This meeting brings together leading scientists to discuss their pioneering work in utilizing computational methods to address a wide array of challenges in the biological sciences. The event serves as a platform to celebrate Frank’s legacy and inspire further advancements in the field.
More details can be obtained from https://irinatkhnv.wixsite.com/fb-symposium
Jeffry D. Madura Memorial Graphics Prize 2023
Awarded for: Figure 3 published in “Online tools to easily build virtual molecular models for display in augmented and virtual reality on the web” by Fabio Cortes Rodriguez, Matteo Dal Peraro, Luciano A. Abriata
Published in 2022 in the Journal of Molecular Graphics and Modelling, Vol 114, July 2022, 108164