{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Zhou S"],"funding":["Shenzhen Municipal Science and Technology Innovation Commission","National Institutes of Health","National Institute of General Medical Sciences","NIGMS NIH HHS"],"pagination":["137-141"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8058934"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["143(1)"],"pubmed_abstract":["In aqueous solution, biological decarboxylation reactions proceed irreversibly to completion, whereas the reverse carboxylation processes are typically powered by the hydrolysis of ATP. The exchange of the carboxylate of ring-substituted arylacetates with isotope-labeled CO<sub>2</sub> in polar aprotic solvents reported recently suggests a dramatic change in the partition of reaction pathways. Yet, there is little experimental data pertinent to the kinetic barriers for protonation and thermodynamic data on CO<sub>2</sub> capture by the carbanions of decarboxylation reactions. Employing a combined quantum mechanical and molecular mechanical simulation approach, we investigated the decarboxylation reactions of a series of organic carboxylate compounds in aqueous and in dimethylformamide solu"],"journal":["Journal of the American Chemical Society"],"pubmed_title":["Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO<sub>2</sub> Capture in Dimethylformamide and in Water."],"pmcid":["PMC8058934"],"funding_grant_id":["R35 GM134881","GM134881","GM046736","R01 GM046736","KQTD2017-0330155106581"],"pubmed_authors":["Richard JP","Nguyen BT","Zhou S","Kluger R","Gao J"],"additional_accession":[]},"is_claimable":false,"name":"Origin of Free Energy Barriers of Decarboxylation and the Reverse Process of CO<sub>2</sub> Capture in Dimethylformamide and in Water.","description":"In aqueous solution, biological decarboxylation reactions proceed irreversibly to completion, whereas the reverse carboxylation processes are typically powered by the hydrolysis of ATP. The exchange of the carboxylate of ring-substituted arylacetates with isotope-labeled CO<sub>2</sub> in polar aprotic solvents reported recently suggests a dramatic change in the partition of reaction pathways. Yet, there is little experimental data pertinent to the kinetic barriers for protonation and thermodynamic data on CO<sub>2</sub> capture by the carbanions of decarboxylation reactions. Employing a combined quantum mechanical and molecular mechanical simulation approach, we investigated the decarboxylation reactions of a series of organic carboxylate compounds in aqueous and in dimethylformamide solu","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Jan","modification":"2026-06-06T20:34:24.894Z","creation":"2022-02-11T15:11:08.44Z"},"accession":"S-EPMC8058934","cross_references":{"pubmed":["33375792"],"doi":["10.1021/jacs.0c12414"]}}