Our Protein and Molecular Modelling team offers a variety of multidisciplinary research services to provide answers to complex scientific questions which can be difficult to experimentally verify at the atomic scale. We also specialise in working with experimentalists to guide in the selection of promising new materials via in silico methods, and predict suitable candidates for experimental validation, saving valuable time and resources at the bench.
Our capabilities include:
Protein Modelling and Engineering
- Protein folding and protein-protein interactions
- Protein properties, stability, and activity engineering
- Generative de novo protein engineering
- Bioinformatics
Drug Design
- Virtual screening with Active Learning (ultra large libraries)
- Hit identification, Hit-to-lead and Lead optimisation
- Generative AI for drug design
- Structure-based generation (autoregression, diffusion models)
- Ligand-based generation (recurrent neural network, reinforcement learning)
Topology Optimisation
- Physics and machine learning
- Optimised air flow through new carbon capture contactors
- Optimised heat transfer substrates for heat recovery and rapid heating
- Materials Discovery with Virtual Screening
- Molecular simulation and machine learning
- New hypothetical structures from existing chemical libraries
- Selecting top candidate materials to meet target properties including mechanical stability, permeability and adsorption
- Molecular engineering
- Designing new candidate molecules to suit an application at the atomic scale
- Elucidating structure property relationship to drive rational design of molecules
- Mechanistic elucidation of interfacial surface reactions
Molecular Design
- Designing new candidate molecules to suit an application at the atomic scale
- Elucidating structure property relationship to drive rational design of molecules
- Mechanistic elucidation of interfacial surface reactions
- Calculation of fundamental properties
Our Team:
Dr Albert Ardevol, Team Leader - Biomolecular modelling, protein engineering and drug design
Dr Aaron Thornton, Principal Research Scientist - Mathematician interested in everything, with experience in molecular modelling of gases, porous materials and proteins
Dr Michael Breedon, Senior Research Scientist - Multidisciplinary scientific and engineering expertise, focus on molecular modelling and materials science
Dr Thomas Coudrat, Research Scientist - Works on in silico drug design and in the AEB FSP on protein property prediction and design
Yvonne Joho, PhD Student - Interested in rational protein engineering, directed evolution, High throughput biochemistry. Works on plastic degrading enzymes
Ibrahim Orhan (Barry), PhD Student - Accelerated Material Discovery Through Machine Learning for Direct Air Capture
Annelisa Rigoni, PhD Student - Interfacial Reactions of Perfluorochemicals (PFCs) in Lithium Metal Batteries
Connor Mallon, PhD Student - Development of advanced heater systems to regenerate CO2 sorbents on the international space station
Evelin Pandiamakkal, International student - works on engineering plastic degrading enzymes, focusing on bioplastics, using structural biology and protein modelling
Our Protein and Molecular Modelling team offers a variety of multidisciplinary research services to provide answers to complex scientific questions which can be difficult to experimentally verify at the atomic scale. We also specialise in working with experimentalists to guide in the selection of promising new materials via in silico methods, and predict suitable candidates for experimental validation, saving valuable time and resources at the bench.
Our capabilities include:
Protein Modelling and Engineering
- Protein folding and protein-protein interactions
- Protein properties, stability, and activity engineering
- Generative de novo protein engineering
- Bioinformatics
Drug Design
- Virtual screening with Active Learning (ultra large libraries)
- Hit identification, Hit-to-lead and Lead optimisation
- Generative AI for drug design
- Structure-based generation (autoregression, diffusion models)
- Ligand-based generation (recurrent neural network, reinforcement learning)
Topology Optimisation
- Physics and machine learning
- Optimised air flow through new carbon capture contactors
- Optimised heat transfer substrates for heat recovery and rapid heating
- Materials Discovery with Virtual Screening
- Molecular simulation and machine learning
- New hypothetical structures from existing chemical libraries
- Selecting top candidate materials to meet target properties including mechanical stability, permeability and adsorption
- Molecular engineering
- Designing new candidate molecules to suit an application at the atomic scale
- Elucidating structure property relationship to drive rational design of molecules
- Mechanistic elucidation of interfacial surface reactions
Molecular Design
- Designing new candidate molecules to suit an application at the atomic scale
- Elucidating structure property relationship to drive rational design of molecules
- Mechanistic elucidation of interfacial surface reactions
- Calculation of fundamental properties
Our Team:
Dr Albert Ardevol, Team Leader - Biomolecular modelling, protein engineering and drug design
Dr Aaron Thornton, Principal Research Scientist - Mathematician interested in everything, with experience in molecular modelling of gases, porous materials and proteins
Dr Michael Breedon, Senior Research Scientist - Multidisciplinary scientific and engineering expertise, focus on molecular modelling and materials science
Dr Thomas Coudrat, Research Scientist - Works on in silico drug design and in the AEB FSP on protein property prediction and design
Yvonne Joho, PhD Student - Interested in rational protein engineering, directed evolution, High throughput biochemistry. Works on plastic degrading enzymes
Ibrahim Orhan (Barry), PhD Student - Accelerated Material Discovery Through Machine Learning for Direct Air Capture
Annelisa Rigoni, PhD Student - Interfacial Reactions of Perfluorochemicals (PFCs) in Lithium Metal Batteries
Connor Mallon, PhD Student - Development of advanced heater systems to regenerate CO2 sorbents on the international space station
Evelin Pandiamakkal, International student - works on engineering plastic degrading enzymes, focusing on bioplastics, using structural biology and protein modelling