December 04, 2020, 09:56:21 PM
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Topic: Computational Chemistry and Enzyme-Catalyzed Reactions  (Read 566 times)

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Offline coolman50544

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Computational Chemistry and Enzyme-Catalyzed Reactions
« on: July 02, 2019, 10:17:49 PM »
What is the feasibility of utilizing computational chemistry to predict the outcome of potential enzyme-catalyzed reactions? Is it possible to predict spontaneity, enantioselectivity, diastereoselectivity, and so forth in these sort of reactions, especially if complex enzymes are involved as a catalyst? What kind of computational power is necessary at the higher and lower levels of theory?

Has this or something similar been done before?

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