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salimislam

Dec. 22, 2023 — New preprint is live on bioRχiv!



Come check out our latest preprint.

In collaboration with the LaPlante lab, molecular dynamics simulations in an outer-membrane bilayer of the Wzp porins we identified in Myxo were run. This was done to examine the stability of AlphaFold model structures in a simulated membrane environment. Turns, the structures are exceptionally stable; nothing moves except for the surface-gating loops, but even those not by much. This suggests that, in the absence of an external force (say, maybe a polymer being secreted THROUGH the channel), the surface-gating loops of the porins do NOT open enough on their own to allow stuff to come out. Virtual screening using a commercial compound library then allowed for the identification of druggable hotspots in surface cavities of each protein, to be applied to downstream attempts to selectively "plug" each barrel.


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