Selected Publications

Will R. Pitt, Mark A. Williams, Mary Steven, Breen Sweeney, Alan J Bleasby & David S. Moss (2001). The Bioinformatics Template Library - generic components for biocomputing. Bioinformatics 17, 729-737.

Mark A. Williams, Julia M. Goodfellow & Janet M. Thornton (1994). Buried waters and internal cavities in monomeric proteins. Protein Science 3, 1224-1235.

Software

Several programs have been developed to analyse experimental structural and thermodynamic data. Under active development are the BTL, MacSimuL, an integrated web-based toolset for biophysical data analysis and a new version of PRO_ACT.
  • The Bioinformatics Template Library
    • Development of a collection of generic algorithms using C++ templates to speed software development in the bioinformatics area

  • ProACT
    • Widely used software for the anlysis of protein accessibilities, cavities and contacts and structural/buried water molecules.

  • Provar
    • Ensemble analysis of pocket predictions from PASS, LIGSITE, fpocket, SiteMap, CASTp etc.

  • Uncoupler
    • Analysis of coupled folding and binding equilibria by global analysis of temperature dependence isothermal titration calorimetry and CD data.

  • CooperativeBinding
    • Analysis of dimer - ligand binding equilibria using mass spectrometry or other data on fractional populations of each species. Extends 'tight-binding' analysis to deal with the potential for cooperativity