Dr Christopher Woods
B.Sc., Ph.D.(Soton.)
Current positions
AI Supercomputing Infrastructure Lead
Bristol Centre for Supercomputing
Contact
Press and media
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Research interests
I am an EPSRC Research Software Engineer (RSE) Fellow. My role is to help researchers develop more flexible, performant and sustainable software. I work in the Advanced Computing Research Centre and the School of Chemistry, and have developed a range of programming and computational chemistry teaching resources that are available here. I am a strong supporter of the campaign to recognise the importance of research software, and to improve career pathways for research software engineers and developers, and am one of the founding trustees of the Society of Research Software Engineering.
I now run the Research Software Engineering Group at the University of Bristol. In this position I collaborate on a range of projects across the University. These cover everything from developing infrastructure for cloud computing, through building interoperable frameworks for molecular simulations, using machine learning for image analysis to creating bespoke data visualisations for temporal social networks.
Prior to this, my computational chemistry research career focussed on the development of new methods and software for biomolecular simulation. I am particularly interested in developing novel Monte Carlo algorithms for sampling multiscale models, I have developed two major pieces of molecular simulation software; Sire, and ProtoMS. I use these programs to develop new methods to enhance the accuracy, speed and precision of biomolecular simulations.
I am particulary interested in modelling and predicting molecular recognitiion. To this end, I have developed the waterswap and ligandswap methods, that allows for direct calculation of absolute and relative protein-ligand binding free energies from a single simulation, together with decompositions to per-residue and per-water components. I have also developed new methods that allow for rapid Monte Carlo sampling of systems modelled using multiscale quantum mechanics / molecular mechanics (QM/MM) Hamiltonians, and am applying these ideas to the calculation of relative protein/ligand binding free energies, and to investigate the free energy profiles of enzyme-catalysed reactions.
Projects and supervisions
Research projects
Establishing the Accessible Computational Regimes for Biomolecular Simulations at Exascale (ExaBioSim)
Principal Investigator
Managing organisational unit
School of ChemistryDates
01/06/2023 to 30/11/2024
Sustainable RSE Careers for Sustainable Software Development
Principal Investigator
Managing organisational unit
School of ChemistryDates
04/07/2021 to 30/09/2021
8081:Simulating catalysis: Multiscale embedding of machine learning potentials
Principal Investigator
Managing organisational unit
School of ChemistryDates
01/05/2021 to 30/04/2024
Bristol Explores Brunel’s Temporal Social Network
Principal Investigator
Managing organisational unit
School of ChemistryDates
01/04/2020 to 30/06/2020
BioSimSpace
Principal Investigator
Managing organisational unit
School of ChemistryDates
01/09/2017 to 29/02/2020
Thesis supervisions
Publications
Recent publications
11/06/2024emle-engine
Journal of Chemical Theory and Computation
Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs
The Journal of Chemical Physics
#COVIDisAirborne
International Journal of High Performance Computing Applications
RHoMIS/rhomis-R-package: Version 1.0.0
MetaWards: A flexible metapopulation framework for modelling disease spread
Journal of Open Source Software