QM/MM modeling of ligninolytic enzymes

最先进的量子力学/分子力学方法将应用于模拟，合理化和预测参与木质素氧化降解的酶的氧化还原电位。将特别关注以血红素为基础的氧化酶，如木质素过氧化物酶、锰过氧化物酶和多功能过氧化物酶，以及它们的蛋白质环境如何调节氧化铁（IV）活性中心的氧化能力。带电残基的精确位置（也作为pH的功能）预计是至关重要的，并且应该有可能确定可能的突变热点，这些突变可以增强氧化还原电位，从而提高这些酶的木质素分解活性。选择的突变蛋白将通过同源性建模进行计算研究，以确定可能的后续生物工程最有希望的目标。参加2016年12月5-7日在达斯伯里举办的“DL_Software培训工作坊”。根据博士课程要求，参加当地研究生培训课程目录中的部分课程。

State-of-the-art quantum-mechanical/molecular-mechanical methods will be applied to model, rationalise and predict redox potentials of enzymes involved in oxidative degradation of lignin. Special attention will be given to heme-based oxidases such as lignin peroxidase, manganese peroxidase and versatile peroxidase, and to the way how their protein environment tunes the oxidative power of the oxoiron(IV) active centre. The precise location of charged residues (also as function of pH) is expected to be crucial and it should be possible to identify hotspots for possible mutations that could enhance the redox potential and, hence, the ligninolytic activity of these enzymes. Selected mutant proteins will be studied computationally through homology modeling to identify the most promising targets for possible subsequent bioengineering.Attendance of STFC-sponsored "DL_Software Training Workshop " in Daresbury (5-7 Dec 2016)Attendance of selected courses from local Postgraduate Training Course catalogue, as per requirement of PhD programme.