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• W2040490615 endingPage "6471" @default.
• W2040490615 startingPage "6462" @default.
• W2040490615 abstract "In previous research, Hilvert and co-workers developed an antibody which catalyzes the decomposition of a nitrobenzisoxazole with a rate >108 times faster than the acetate-catalyzed reaction in water. Quantum mechanical calculations were carried out on a model system, the reaction of isoxazole with formate. The orientation of the carboxylate group has a significant effect on the rate. Complexation of the formate base by one water retards the reaction by approximately 5 kcal/mol; hence desolvation of the catalytic base could account for as much as four orders of magnitude in reaction rate. It was also determined that hydrogen-bonding to the forming oxide could potentially lead to greater rate acceleration. The gas phase activation barriers predict that water is the most effective general acid, lowering the activation energy by 9.5 kcal/mol. Methanol and formic acid are also effective, lowering the activation energy by 7.5 and 7.8 kcal/mol, respectively. Our calculations suggest that the combined effects of proper base orientation and acid catalysis could lead to an additional factor of 105−106 increase in rate acceleration. Based on these results, various new haptens were proposed. Each was quantitatively assessed for similarity with the located transition states to predict their potential as successful haptens." @default.
• W2040490615 created "2016-06-24" @default.
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• W2040490615 date "1996-01-01" @default.
• W2040490615 modified "2023-10-11" @default.
• W2040490615 title "Transition State of the Base-Promoted Ring-Opening of Isoxazoles. Theoretical Prediction of Catalytic Functionalities and Design of Haptens for Antibody Production" @default.
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• W2040490615 doi "https://doi.org/10.1021/ja953550j" @default.
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