Theoretical studies of nonenzymatic reaction pathways for the three reaction stages of the carboxylation of ribulose-1,5-bisphosphate
Abstract
Alternative reaction pathways of the nonenzymatic carboxylation of D-ribulose-1,5-bisphosphate (RuBP) have been theoretically deduced by carrying out a series of first-principle calculations on two model systems. Several favorable competing reaction pathways have been found. The optimized geometries of the transition states and intermediates and the calculated relative energies are employed to explore the nature of transition-state stabilizing factors. It has been shown that hydrogen bonding plays a key role in the transition state stabilization in the competing reaction pathways for addition of CO2 and