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Quantum chemistry reveals thermodynamic principles of redox biochemistry

Redox reactions define the energetic constraints within which life exists. However, measurements of reduction potentials are scarce and current prediction methods fall short of desired accuracy and coverage. We harness quantum chemistry to enable the high-throughput prediction of reduction potentials with unparalleled accuracy. We calculate the reduction potentials of all redox pairs that can be generated using known biochemical compounds. This high-resolution dataset reveals global trends in metabolism - including the differences between and within oxidoreductase groups - and optimality principles that explain the redox potential of NAD(P). The cover figure depicts the predicted reversibility of the reaction converting shikimate to 3-dehydroshikimate.

Image Credit: Benjamin Sanchez-Lengeling