Dr Christopher J Woods

B.Sc., Ph.D.(Soton.)

  • BS1 5QD

20012020

Research output per year

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Personal profile

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.

 

Structured keywords and research groupings

  • BcompB

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Projects

Bristol Explores Brunel’s Temporal Social Network

Woods, C. J. & Boyd, J.

1/04/2030/06/20

Project: Research

BioSimSpace

Woods, C. J.

1/09/1729/02/20

Project: Research

Research Output

  • 29 Article (Academic Journal)
  • 1 Conference Paper

A General Mechanism for Signal Propagation in the Nicotinic Acetylcholine Receptor Family

Oliveira, A. S. F., Edsall, C. J., Woods, C. J., Bates, P., Nunez, G. V., Wonnacott, S., Bermudez, I., Ciccotti, G., Gallagher, T., Sessions, R. B. & Mulholland, A. J., 26 Dec 2019, In : Journal of the American Chemical Society. 141, 51, p. 19953-19958 6 p., 51.

Research output: Contribution to journalArticle (Academic Journal)

  • 1 Citation (Scopus)

    BioSimSpace: An interoperable Python framework for biomolecular simulation

    Hedges, L. O., Mey, A. S. J. S., Laughton, C., Gervasio, F. L., Mulholland, A. J., Woods, C. J. & Michel, J., 22 Nov 2019, In : Journal of Open Source Software. 4, 1831.

    Research output: Contribution to journalArticle (Academic Journal)

    Open Access
    File
    21 Downloads (Pure)

    Sharing Data from Molecular Simulations

    Abraham, M., Apostalov, R., Barnoud, J., Bauer, P., Blau, C., Bonvin, A., Chavent, M., Chodera, J., Čondić-Jurkić, K., Delemotte, L., Grubmüller, H., Howard, R., Jordan, E. J., Lindahl, E., Ollila, O. H. S., Selent, J., Tiemann, J., Smith, D., Stansfeld, P., Trellet, M. & 2 others, Woods, C. J. & Zhmurov, A., 17 Sep 2019, In : Journal of Chemical Information and Modeling. 59, 10, p. 4093-4099

    Research output: Contribution to journalArticle (Academic Journal)

    Open Access

    Datasets

    Sire 2016.3.1

    Woods, C. J. (Creator), Calabro, G. (Contributor), Michel, J. (Contributor) & Mey, A. (Contributor), University of Bristol, 17 Jan 2017

    Dataset