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• W2024115788 abstract "The stereospecificity of d-glucarate dehydratase (GlucD) is explored by QM/MM calculations. Both the substrate binding and the chemical steps of GlucD contribute to substrate specificity. Although the identification of transition states remains computationally intensive, we suggest that QM/MM computations on ground states or intermediates can capture aspects of specificity that cannot be obtained using docking or molecular mechanics methods." @default.
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• W2024115788 date "2013-08-09" @default.
• W2024115788 modified "2023-10-04" @default.
• W2024115788 title "Predicting Enzyme–Substrate Specificity with QM/MM Methods: A Case Study of the Stereospecificity of <scp>d</scp>-Glucarate Dehydratase" @default.
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• W2024115788 doi "https://doi.org/10.1021/bi400546j" @default.
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