BioEmu2 samples adenylate kinase open/closed states driving ATP catalysis
FrankNoeBerlin · x · 2026-10-20
A BioEmu2 functional dynamics demo: apo adenylate kinase samples both open and closed states; binding ATP closes the major pocket, and adding AMP closes both pockets — the motions that underlie ATP+AMP ⇌ 2ADP catalysis.
Takeaway: structure prediction is sharp, while equilibrium sampling remains flexible enough to cover conformational ensembles.
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