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Dr Christopher J WoodsB.Sc., Ph.D.(Soton.)

EPSRC Research Software Engineer Fellowship

Christopher Woods

Dr Christopher J WoodsB.Sc., Ph.D.(Soton.)

EPSRC Research Software Engineer Fellowship

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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 currently the joint chair of the UK Research Software Engineering association.

My research career focusses 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.

Prior to coming to Bristol, I developed the RETI free energy method, which uses replica exchange moves to enhance sampling and reduce random error in relative free energy calculations.

 

Structured keywords and research groupings

  • BcompB

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Postal address:
31 Great George St
Bristol
United Kingdom