if I have an enzyme and its corresponding substrate, are there computational methods that I can use to predict its enzymatic activities? I understand that we can determine its activity using various enzyme assays, but I'm not sure whether these activities can be reliably predicted with computer.

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    $\begingroup$ Please clarify your specific problem or provide additional details to highlight exactly what you need. As it's currently written, it's hard to tell exactly what you're asking. $\endgroup$
    – Community Bot
    Jul 28, 2022 at 15:03
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    $\begingroup$ Specifically, what do you mean by "its enzymatic activities"? Which of the things you understand can be measured experimentally are you asking about? $\endgroup$
    – David
    Jul 30, 2022 at 11:12
  • $\begingroup$ There are numerous studies using molecular dynamics to analyze enzymatic activity. $\endgroup$
    – user73989
    Dec 29, 2022 at 16:08


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