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Zhen Li

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Jul 2026

Conditional molecular dynamics refinement for protein-ligand affinity prediction.

CMD-PLA is proposed as a dynamics-aware framework for protein-ligand affinity prediction, and the conformational evolution of the ligand is explicitly modeled as a pocket-dependent dynamical process rather than an isolated static update.

Hao Li, Dongjiang Niu, Xiaofeng Wang et al. · 0 citations