Author

Bu-Yong Ma

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Open access Oct 2026

Catching enhanced flexibility in antibody-antigen recognition: critical evaluation of physics-based and AI-driven methods.

Protein conformational dynamics often govern protein-protein interaction mechanisms and function, as flexibility enables adaptation to different environments. Yet, the extent to which current physics‑based and emerging AI‑driven methods can predict flexibility‑dependent physicochemical properties remains to be determin...

Hong-Lin Xu, Ru-Yue Mi, Gang-Gang Bai et al. · mAbs · 0 citations

#gene editing Oct 2026

Molecular dynamics simulation and QM/MM study of IscB-ωRNA complex.

The CRISPR-Cas9 system's gene-editing fidelity relies on the HNH nuclease domain's ability to hydrolyze DNA via metal-ion catalysis. While IscB-ωRNA variants offer advantages for viral delivery due to their small size, their editing efficiency is much lower than that of Cas9. The understanding of how HNH-domain dynamic...

Amina Abula, Gang-Gang Bai, Jing-Jing Li et al. · Journal of Chemical Physics · 0 citations

Open access Sep 2026

SynerHyper: Predicting Anticancer Drug Synergy for Lung Cancer Using Uni-Mol Enhanced Hypergraph Neural Networks and Multimodal Fusion

SynerHyper provides a lung cancer-specific computational framework for prioritizing candidate drug combinations for downstream experimental validation and an accessible online prediction server that integrates three-dimensional molecular representations, transcriptomic profiles, hypergraph learning, and ensemble fusion...

Chuan-Ce Sun, Ling-Hao Zhang, Xiao-Tang Huang et al. · International Journal of Mol... · 0 citations