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- W2091255526 abstract "We present a systematic study of the decarboxylation step of the enzyme aspartate decarboxylase with the purpose of assessing the quantum chemical cluster approach for modeling this important class of decarboxylase enzymes. Active site models ranging in size from 27 to 220 atoms are designed, and the barrier and reaction energy of this step are evaluated. To model the enzyme surrounding, homogeneous polarizable medium techniques are used with several dielectric constants. The main conclusion is that when the active site model reaches a certain size, the solvation effects from the surroundings saturate. Similar results have previously been obtained from systematic studies of other classes of enzymes, suggesting that they are of a quite general nature." @default.
- W2091255526 created "2016-06-24" @default.
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- W2091255526 date "2011-03-29" @default.
- W2091255526 modified "2023-09-27" @default.
- W2091255526 title "Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation" @default.
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- W2091255526 doi "https://doi.org/10.1021/ct200031t" @default.
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