Development and application of QM/MM/MD to modelling Rubisco

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Rubisco is the world's most abundant protein and yet is highly inefficient. The highly symmetrical geometry of Rubisco provides for 8 active sites; however, it is estimated experimentally that only 6 are active in the catalytic cycle. Due to the extremely large size, ca. 74 thousand atoms, of Rubisco it has been difficult to investigate its reactivity using conventional computational chemistry techniques. This project is aimed at developing and applying hybrid QM/MM MD techniques to ascertain the origins of the catalytic inefficiency of Rubisco. Successful development and application of such methods will facilitate the modelling of mutated variants of Rubisco to predict if mutations would be appropriate experimental targets to improve its efficiency.