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

Latest News

Well done Jenke, Wilson and Toni

09 July 2020

Congratulations to Jenke Scheen who published the first paper from his PhD studies ''A hybrid Alchemical Free Energy/Machine Learning Methodology for the Computation of Hydration Free Energies'' in the Journal of Chemical...

Welcome to Francesca

10 June 2020

A warm welcome to Francesca Perolari who is joining (remotely!) the lab for her Materials Chemistry PGT research project. Francesca will work on conformational sampling methods for free energy calculations. 

Congrats to Max and Toni

28 May 2020

Well done to Max and Antonia (now both alumni) for co-authoring a paper with Cresset group describing the Flare/SOMD interface for making protein-ligand FEP calculations more accessible to the broader...

Congrats to Jordi

05 March 2020

Jordi and Julien have co-authored with the Bownan and Gervasio groups a perspective on computational studies of cryptic pockets in protein structures. The work has now been published in Accounts...

Latest Tweets

Julien Michel
RT @JCIM_ACS: Assessment of #Binding Affinity via #Alchemical Free-Energy Calculations https://t.co/H3eSfVz4Eo @molecular_cures @ppxasjsm
Julien Michel
@hardsphere Was it 42?
Julien Michel
@MunkleyLab You can’t go wrong with Puffin Rocks
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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