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Atmospheric CO₂ concentrations have been growing steadily with no sign of moderation. Rubisco is the ubiquitous plant enzyme responsible for carbon fixation in biomass. Expanding luscious forests on Earth would increase CO₂ absorption, but extreme drought, deforestation, desertification, and urbanization encroaching on agricultural land demonstrate the opposite trend. Direct air capture (DAC) from ambient air is the only meaningful way to reduce atmospheric CO₂. We are designing Rubisco-inspired reversible CO₂ DAC systems based on the lysine carbamylation associated with Rubisco activation. Here, we report the results of computational studies of the thermodynamics of CO₂ capture by small alkylamines in aqueous solution to learn about the carbamylation of the amino group in lysine's sidechain. We determined the reaction energies of the carbamylation reactions based on the traditional approach of considering just the most stable structures and based on the ensemble energies computed with the Boltzmann distribution. View the article.