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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
Citation: (2018) PLoS Computational Biology Issue Image | Vol. 14(10) October 2018. PLoS Comput Biol 14(10): ev14.i10. https://doi.org/10.1371/image.pcbi.v14.i10
Published: October 31, 2018
Copyright: © 2018 Sanchez-Lengeling. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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