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• W2108116455 abstract "Modeling enzyme catalysis: High-level ab initio QM/MM calculations yield activation enthalpies and free energies for chorismate mutase and para-hydroxybenzoate hydroxylase that are in excellent agreement with experimental results. Enzyme reactivity is described quantitatively by transition-state theory." @default.
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• W2108116455 date "2006-10-17" @default.
• W2108116455 modified "2023-10-17" @default.
• W2108116455 title "High-Accuracy Computation of Reaction Barriers in Enzymes" @default.
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• W2108116455 doi "https://doi.org/10.1002/anie.200602711" @default.
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