Professor Julien Michel

Professor of Biomolecular Simulation

Research summary

Computer-aided drug design, chemical biology, biomolecular interactions, computer simulations and statistical mechanics.

Research Overview

Biomolecular Recognition

Molecular recognition, the association of two or more molecules, is fundamental to life. A greater understanding of molecular recognition also enables profound technological advances in healthcare and engineering. A central challenge for molecular science is therefore to advance our understanding of the physical principles of molecular recognition to the level where biological processes, such as protein-ligand association, can be quantitatively predicted and engineered. Research in the group focuses on the development of molecular simulation methods to quantify the structure, dynamics and thermodynamics of molecular recognition processes in biomolecular systems that are of pharmaceutical relevance.

Computer-Aided Drug Design

To be relevant to pre-clinical drug discovery, current computational methods trade-off rigour for speed. New computational methods are needed to reliably and efficiently design drug-like ligands targeting a wide range of biological molecules. The group leverages high-performance computing resources and develops approximate computer-aided drug design methods inspired by detailed molecular simulations to improve on the state-of-the art and yet maintain a throughput compatible with the fast pace of pre-clinical drug discovery. Joint computational and experimental efforts undertaken with collaborators to target medically relevant systems provide opportunities to critically assess the effectiveness of computational modelling.

  1. Zhang, A. X.; Murelli, R. P.; Barinka, C.; Michel, J.; Cocleaza, A.; Jorgensen, W. L.; Lubkowski, J.; Spiegel, D. A., A Remote Arene Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules J. Am. Chem. Soc., 132 (36), 12711 -12716, 2010. Chemical & Engineering News highlight | Nature Chemical Biology highlight.
  2. Michel, J.; Tirado-Rives, J.; Jorgensen W. L., Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization J. Am. Chem. Soc., 131 (42), 15403 -15411, 2009 Faculty of 1000 Biology highlight.
  3. Murelli, R. P.; Zhang, A. X.; Michel, J.; Jorgensen W. L.; Spiegel, D. A., Chemical Control Over Immune Recognition: A Class of Antibody-Recruiting Small Molecules (ARMs) that Target Prostate Cancer J. Am. Chem. Soc., 131 (47), 17090 -17092, 2009 ACS Chemical Biology spotlight | ChemBioChem highlight | Faculty of 1000 Biology highlight.
  4. Michel, J.; Harker, E. A.; Tirado-Rives, J.; Jorgensen W. L.; Schepartz, A, In silico improvement of b3-peptide inhibitors of p53???hDM2 and p53???hDMX J. Am. Chem. Soc., 131 (18), 6356 -6357, 2009 Nature Chemistry research highlight
  5. Michel, J.; Tirado-Rives, J.; Jorgensen W. L., Prediction of the water content in protein binding sites J. Phys. Chem. B, 113 (40), 13337 -13346, 2009

Expertise: computer-aided drug design ; medicinal chemistry ; biophysical chemistry ; molecular simulations ; machine learning ; quantum computing

Sectors: AI & Data Modelling, Biotechnology, Healthcare, Drug Discovery & Development

Julien's academic research is focussed on the development and application of computer simulation methodologies for molecular modelling of biological molecules. He is member of the management group of the CCPBioSim and HECBioSim consortia. A significant part of his academic research group undertakes collaborative research with industrial partners. He serves or has served on the advisory board of different biotech and life-science software companies and has also carried out technical consultancies. Julien is co-inventor of patents that have been licensed to the targeted protein degradation biotech company Arvinas. Julien is also founder and director of OpenBioSim Community Interest Company, a research software engineering company that promotes adoption of academic biomolecular modelling research methodologies by industry. Julien is also a faculty member of the Quantum Software Lab hosted at the School of Informatics, where his team researches applications of quantum computing to molecular modelling.

Further details:

Michel Group website

OpenBioSim

Quantum Software Lab

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