Investigation of a naturally evolved PETase
A recently discovered enzyme that is capable of degrading polyethylene terephthalate [1] (PET), one of the most widely used plastics in the world, has been characterised by X-ray Crystallography [2], but no QM/MM calculations have been performed as of yet to probe the enzyme's chemical mechanism.
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I will be performing a series of docking and QM/MM studies to probe the mechanism of this enzyme with the aim to identify 'hot-spots' for mutations. This enzyme was of particular interest to me for two reasons:
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The applications of a PET degrading enzyme to the recycling industry could have a large (positive) ecological impact.
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The lack of PET in the environment 50 years ago suggests that this enzyme specialised in PET degradation very recently on an evolutionary timescale, this may mean that there are many opportunities for me to predict modifications to the natural enzyme that will be beneficial to its activity.
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