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

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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. 

Currently

PhD studentship opportunity:

''A hybrid molecular simulation/machine-learning framework for rapid and accurate computation of absolute binding free energies of lead-like molecules''

in collaboration with the Cole groupCole group at Newcastle University and the pharmaceutical company AstraZenecaAstraZeneca in Cambridge.

PhD studentship opportunity:

 ''A high-throughput FEP pipeline for optimisation of hits into leads for novel drug targets''

in collaboration with the pharmaceutical company EvotecEvotec in Abingdon.

Latest News

PhD studentships

14 December 2020

We have openings for several Phd studentships starting in September 2021. See the lab's homepage for details.     

Congrats to Jordi and Salomé

12 November 2020

Well done to ex-group members Jordi and Salomé who have now published their work on virtual reality visualisation for ensemble molecular dynamics simulations workflows in the Journal of Chemical Information...

We are recruiting

09 November 2020

Please see this opportunity if you are interested in a PhD position to carry out research at the interface of molecular dynamics simulation and machine learning for de novo protein design. 

Welcome to Charlotte

07 November 2020

A warm welcome to University of Edinburgh student Charlotte Higgins who has just joined us to carry out her final year research project. Charlotte will work on hybrid Monte Carlo/Molecular...

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Our research is supported by:

funder-dpst
funder-epsrc
funder-erc
funder-evotec
funder-mariecurieactions
funder-newton
funder-nvidia
funder-royalsociety
funder-ucb
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Meet our group members

East Chem
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