The MGMS Early Career Virtual Workshop Initiative

The MGMS is pleased to announce a call for applications to the MGMS Early Career Virtual Workshop Initiative. Applicants are invited for proposals for on-line 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. Although we do not envisage in person activities before September 2021 (this deadline might be extended depending on pandemic government guidance), we encourage virtual initiatives in the meantime. Applicants should complete the brief application form and a proposed budget. For a one-day virtual workshop, the budget is anticipated to be up to £300, but proposals outside this range will be considered. Applications should come from student groups or early career (within 5 years of their PhD award) researchers in either academia or industry. The deadline for applications is 31st May 2021 and applications should be emailed to the MGMS secretary (secretary@mgms.org). Applications will be notified in June of the outcome.
Download application form now!

Announcements, MGMS Prizes

3rd MGMS Frank Blaney Award: Prof. Fernanda Duarte-Gonzalez

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 Third MGMS Frank Blaney Award has been awarded to Prof. Fernanda Duarte-Gonzalez, an Associate Professor in Computational Organic Chemistry in the Department of Chemistry at the University of Oxford, and a Tutorial Fellow in Chemistry at Hertford College, Oxford. Congratulations, Fernanda

Announcements, Conferences, MGMS Lecture Tour, News

MGMS Lecture Tour & AGM: November 24, 2020

We are pleased to announce that Prof. Rebecca Wade from Heidelberg Institute for Theoretical Studies (HITS) and Heidelberg University, Germany will be giving a virtual MGMS Lecture Tour lecture titled, “Computational Approaches to Protein Dynamics and Binding Kinetics for Drug Discovery”, and it will be held via Zoom on:

Tuesday, November 24th, 2020

  • 2:00 pm GMT:  Lecture: “Computational Approaches to Protein Dynamics and Binding Kinetics for Drug Discovery”
  • 2:45 pm GMT: Q&A
  • 3:00 pm GMT: MGMS Annual General Meeting (AGM).
    • Agenda of the AGM can be found here.
    • Minutes of 2019 AGM can be found here.
    • Chair report can be found here.



Modelling Photoinduced Processes in Molecular Systems

A 2-day workshop sponsored by the MGMS Early-Career Workshop initiative was hosted at the Molecular Sciences Research Hub, the new home of the department of Chemistry, Imperial College London. The meeting, organised by Lara Martínez-Fernández (Universidad Autónoma de Madrid, Spain) and Javier Segarra-Martí (Imperial College, UK) brought together over 70 young theorists from 10 different countries worldwide investigating quantum states in molecular systems and their interaction with external stimuli such as photons, phonons and electrons. It served as a platform for the next generation of theoretical photochemists to gather and network, and highlighted the vast advances early-career scientists have made in the modelling of photoinduced processes. The great feedback obtained from all participants has triggered a follow-up meeting planned for 2021 in Spain and which we hope will become a yearly forum for young scientists in this modelling field. 

Announcements, Conferences, Meetings

Postponed: “Computational Drug Design: A tribute Frank Blaney” Meeting

June 17-19 2020, The Queen’s University, Belfast, U.K.


Given the increasing seriousness of the COVID-19 pandemic, the MGMS has decided to postpone our scientific meeting to honor the life and work of Dr Frank Blaney, a well-known computational chemist who worked for many years in the pharmaceutical industry.

Frank was a pioneer within the world of molecular modelling, particularly with respect to Drug Discovery. Not only did he contribute greatly to promoting science within academia but also in advancing commercial sectors for Drug Discovery.  Frank was actively involved in the development of approaches to model membrane bound proteins such as GPCRs, ion channels and transporters, and the application of these approaches in drug discovery. Frank was a founding member of the Molecular Graphics and Modelling Society (MGMS), and over the years worked in a number of academic and commercial institutions including Oxford University, Queen’s University Belfast, as well as Beecham Pharmaceuticals, GSK and Heptares.

Continue reading “Postponed: “Computational Drug Design: A tribute Frank Blaney” Meeting”


Andy Vinter

Dear all,

It is with great sadness that I am writing to let you know that Andy Vinter passed away yesterday following a heart attack at the end of last week.  He was a font of knowledge and a highly respected scientist.  He had a long history of involvement with the MGMS: He was the founder member of the Society when it was set up in 1981 and served as the first Chairman and remained on the Committee for several years following.  He had many decades of experience in the pharmaceutical industry working in various organizations over the years including Beechams, Ciba, Maybridge, Wellcome and SmithKline and French.  He was a visiting Professor at University College London and was a Fellow of the Royal Society of Chemistry.

Throughout Andy’s career, he maintained a strong interest in both molecular recognition and molecular similarity, with a particular focus on how insights could be applied in the drug design area. His interest in electrostatics led to the development of XEDs, an improved empirical approach to representing the molecular electrostatic potentials and how they influenced interactions such as pi stacking. This, in turn, led to the development of novel field based technologies, targeted at viewing molecules in the way that they would be seen by their protein, or other macromolecular, binding sites. With support from the Wellcome Trust, Cresset Biomolecular Discovery was established in 2001 as a vehicle for further development and commercialisation of the software and intellectual property.  As scientific founder, and Chief Scientific Officer, he continued his active involvement in the company’s science and ongoing development.

Andy was an inspiration to many people inside and outside the field.   Our thoughts are with his wife and children at this very sad time.   He will be sorely missed by all of us.

—Prof. Philip Biggin, Department of Biochemistry, Oxford