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Integrated framework for targeting dynamic penicillin-binding protein 2a via ensemble structural biology and deep generative modeling

Methicillin-resistant Staphylococcus aureus (MRSA) remains a major cause of morbidity and mortality worldwide, largely due to penicillin-binding protein 2a (PBP2A), a low-affinity transpeptidase encoded by mecA. To address the challenge of this highly flexible target, we developed an integrated disc...

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Principais autores: Tianshu Pang, Xiangyu Zhang, Yuan Zhou, Jin Yang
Format: Artigo
Sprog:Inglês
Udgivet: Frontiers Media S.A. 2026-05-01
Serier:Frontiers in Microbiology
Fag:
antibacterial discovery
deep generative modeling
ensemble docking
MD
MRSA
PBP2a
Online adgang:https://www.frontiersin.org/articles/10.3389/fmicb.2026.1811950/full
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