Biomedical AI / MAC-MIGS CDT Deep Dive in Computational Biophysical Modelling

17th November 2022

We are pleased to invite members of staff and PhD students to attend a tutorial and seminar given by Prof. John Chodera as part of his visit to Edinburgh, on the topic of “Computational Biophysical Modelling”.

Professor Chodera runs the John Chodera Lab [], part of the Memorial Sloan Kettering Cancer Center based in New York city. The lab uses computation and experiment to develop quantitative, multiscale models of the effects of small molecules on biomolecular macromolecules and cellular pathways. A central goal is to better understand the functional and therapeutic ramifications of mutations.

The times and location for the tutorials/seminar are as follows:


Thursday 17th of November:  13:30-15:30, Bayes G.03 Tutorial Talk Deep Dive into Computational Biophysical Modeling
Friday 18th of November: 14:00-15:00, Informatics Forum G.03 Seminar The COVID Moonshot: Open science discovery of a novel oral SARS-CoV-2 antiviral


Registration is mandatory for the tutorials and recommended for the seminar. The link to the registration form has already been sent out by email to all students and staff.

Lunch will be provided for registered attendees on Thursday 17th November before the Tutorial Talk.

The event is joint funded by Biomedical AI CDT [] and MAC-MIGS [], both are Centres for Doctoral Training based in Edinburgh, UK.

The abstracts for the talks can be found below.

You will receive an email once your participation has been confirmed.



Tutorial Talk
Title: Deep Dive into Computational Biophysical Modeling

Abstract: Physically inspired models have been a workhorse for studying biomolecular systems, understanding the molecular origins of disease, and accelerating the discovery of drugs for decades. In this tutorial, we provide a gentle introduction to some of the techniques and technologies likely to be relevant over the next few years, providing insights into their origin, why they work, and biomedical applications such as drug discovery and the molecular mechanisms underlying disease.

Title: The COVID Moonshot: Open science discovery of a novel oral SARS-CoV-2 antiviral

Abstract: The COVID Moonshot [] is an open science worldwide collaboration to accelerate the discovery of a novel oral antiviral for the SARS-CoV-2 main viral protease, with the aim of developing a low-cost, patent-free, globally accessible safe drug with broad antiviral activity. This talk will cover how this collaboration came to be, how it has leveraged open science to compress discovery timelines and reach the preclinical phase in 18 months spending just $1M, and how it created the world’s first exaFLOP/s computing platform in the process. We will share lessons learned about successful open science drug discovery, how the open source computer-aided drug discovery ecosystem and open science platforms like the Folding@home [] worldwide distributed computing project make useful contributions, and a vision for the future of creating a health open science drug discovery pipeline for globally accessible antivirals to prevent future pandemics.

Organisers: Dominic Phillips, Katerina Koroni, Benedict Leimkuhler, Ian Simpson