Article
Allosteric regulatory control in dihydrofolate reductase is revealed by dynamic asymmetry.
Protein science : a publication of the Protein Society - 1 Aug 2023
Kazan I Can, Mills Jeremy H, Ozkan S Banu
Abstract excerpt
We investigated the relationship between mutations and dynamics in Escherichia coli dihydrofolate reductase (DHFR) using computational methods. Our study focused on the M20 and FG loops, which are known to be functionally important and affected by mutations distal to the loops. We used molecular dynamics simulations and developed position-specific metrics, including the dynamic flexibility index (DFI) and dynamic...
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