Voltage-gated potassium channel KCNQ1 (Kv7.1) underpins cardiac repolarization, epithelial ion transport, and inner ear function. Its versatility arises from interactions with KCNE proteins, calmodulin (CaM), and the lipid phosphatidylinositol 4,5-bisphosphate (PIP2), yet the molecular basis of PIP2 regulation remains...
Ling-Ling Wang, Shu Li, Yun-Sen Zhang et al.· Nature Communications· 0 citations
This work introduces an advanced equivariant graph attention neural network specifically engineered to model long-range atomic electrostatic interactions with high precision, and improves the model's accuracy, generalization, and robustness in complex scenarios.
Qiaolin Gou, Qun Su, Ji-Ke Wang et al.· Journal of Chemical Informat...· 1 citation
The results indicate that this fully automated, open-source system holds potential value for improving the efficiency and sustainability of molecular synthesis, and the integration of organic and enzymatic synthesis enhances molecule construction efficiency.
This study introduces LaMGen, an LLM-powered framework that leverages large-scale protein-ligand data and rotation-aware molecular encoding to rapidly produce chemically plausible multi-target candidates, achieving strong zero-shot generalization, superior molecular quality, and robust performance across dual- and trip...
Qun Su, Qiaolin Gou, Hui Zhang et al.· Nature Communications· 1 citation
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