BioEmu2 separates weak vs strong binders by pose ensemble convergence
FrankNoeBerlin · x · 2026-10-20
BioEmu2's equilibrium sampling clearly distinguishes binding strength:
- Weak binder (2r58, KD = 1 mM): predicts a broad ensemble of binding poses, including the orthostatic pocket plus other surface contacts.
- Strong binder (2am9, IC50 = 3.9 nM): poses consistently converge into the binding pocket.
Figures show BioEmu2's free-energy surfaces closely match MD, with pose comparisons inside the pocket.
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