Author

Hong Yan

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Sep 2026

Unraveling the allosteric inhibition mechanism of TLR2 by CU-CPT22: A combined DFT and enhanced sampling MD study.

An integrated computational framework is presented that synergistically combines enhanced-sampling molecular dynamics simulations, rigorous binding free energy calculations, and quantum chemical analyses to decipher the mechanistic basis of CU-CPT22 action and establish a robust conceptual and computational framework f...

Peng Jiao, Cheng-Liang Ni, Hao Jin et al. · Journal of Molecular Graphic... · 0 citations

Sep 2026

Identification of FLT3-ITD inhibitors through AI-guided virtual screening, biochemical validation, DFT analysis, and molecular dynamics simulation.

An AI-assisted discovery workflow integrating graph neural network (GNN) modeling, virtual screening, biochemical validation, and mechanistic analysis to identify novel FLT3-ITD inhibitors demonstrates that combining AI-based prioritization with structure-based screening enables efficient discovery of structurally dive...

Cong Wang, Hui-Jie Han, Xiao-Kun Zhang et al. · Bioorganic chemistry (Print) · 0 citations

Aug 2026

Dual targeting of VEGFR2 and ErbB3 by a novel quinoline derivative E5: Mechanistic insights from DFT, molecular docking and MD simulations.

A novel quinoline derivative, 7-(benzyloxy)-N-(3-chloro-2-fluorophenyl)-6-methoxyquinolin-4-amine (E5), was successfully identified as a potent dual-target inhibitor with favourable dual-target binding potency, highlighting E5 as a promising lead compound that warrants further investigation to address clinical anti-ang...

Xin-Yu Zhou, Ya-Nan Yuan, Chao-Chun Wei et al. · Computational biology and ch... · 0 citations