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Warwicker Group
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Structural Bioinformatics
We study structure and function in proteins and other biological molecules. We developed the Finite Difference Poisson-Boltzmann method for computing solvation effects, which has led on to algorithms for calculating and predicting charge-charge interactions and pH-dependent properties. These remain a focus of our research, and allow for specific hypothesis formation and testing with individual molecules. By contrast, the post-genomic era, with vast databases of sequences and structures, gives an opportunity to look for partitioning of biophysical properties by sub-group. For example, studying features that separate enzyme from non-enyme, that distinguish proteins from different sub-cellular organelles, or that determine the thermostability of macromolecules from thermophilic organisms. In some of these cases, it is possible to turn the observation around, making predictive tools. Areas of current interest include: Developing models for prediction of redox potential; Enyme active site and Functional site rationalisation and prediction; Structural correlates of conductance in Ion channels; pH-dependence - models and functional significance; Properties that distinguish proteins from hyperthermophiles; Structural inputs to post-translational modification; Protein-Nucleic acid interactions. |
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