Computational models of protein dynamics

Atomistic description of conformational changes in proteins from pico to millisecond timescales

Molecular simulations for ligand design

Virtual screens and de-novo ligand design via free energy calculations

Ensemble-based drug design

Rational ligand design by modulation of protein dynamics

1 2 3

Research in the Michel lab is focussed on quantitative description of protein-ligand interactions. This is pursued through development of biomolecular simulation software and algorithms, and biophysical measurements to characterise the structure, dynamics and thermodynamics of protein-ligand interactions. 


EASTBIO PhD studentship opportunity (structure-based drug design):

''Targeting transient protein states for the design of chemical probes of Cyclophilins function'', in collaboration with the Hulme and Walkinshaw groups at the University of Edinburgh.

Latest News

Well done Michail

04 March 2018

At the recent D3R 2018 Workshop ( PhD student Michail Papadourakis presented blinded predictions of host-guest binding energies submitted to the SAMPL6. The results were among the top-ranked in terms...

Congratulations to Stefano

04 February 2018

Congratulations to Stefano Bosisio for a publishing in Chemical Science with the O'Hagan group at St Andrews a computational and experimental study on the drug-like properties of  ‘Janus face’ all-cis tetrafluorocyclohexyl...

New group member

12 January 2018

Welcome to new postdoctoral-associate Salomé Llabrés. Salomé previously completed a postdoc with Ulrich Zachariae at the University of Dundee.

Our research is featured

14 December 2017
Our research is featured

Read about some of the computational work on drug design and Cyclophilins that we have carried out thanks to ARCHER, the UK's national supercomputing service here.     

Latest Tweets

Julien Michel
RT @Dereklowe: Why in the world would anyone go to the trouble of making a complete mirror-image protein? Well. . .
Julien Michel
RT @CarlNising: @CraigMCrews recapitulating the discovery story of VHL SMOL ligand design. This represented a major leap in #PROTAC design…
Julien Michel
@jppiquem It’s a good time to visit. The Cairngorms are great, and the West Coast between Oban & Skye amazing. Will…
Follow Julien Michel on Twitter

Our research is supported by:

1 2 3 4 5 6 7 8 9

Meet our group members

East Chem