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Electronic Structure Benchmark Calculations of CO2 Fixing Elementary Chemical Steps in RuBisCO Using the Projector-Based Embedding Approach
<div>Ribulose 1,5-bisphosphate carboxylase-oxygenase (RuBisCO) is the main enzyme involved in atmospheric carbon dioxide (CO<sub>2</sub>) fixation in the biosphere. This enzyme catalyses a set of five chemical steps that take place in the same active-site within magnesium (II) coordination sphere. Here, a set of electronic structure benchmark calculations have been carried out on a reaction path proposed by Gready <i>et al.</i> by means of the projector-based embedding approach. Activation anddoi:10.26434/chemrxiv.12141894.v1 fatcat:6rh7xtzidbdvfgmeh6ss7vaj64