Author

Wei Fu

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Open access Oct 2026

UnibindMD: An Integrated AI and Molecular Dynamics Platform for De Novo Peptide Binder Design

UnibindMD is an integrated computational platform that turns a protein target into validated de novo peptide-binder leads by chaining five orthogonal stages: deep-learning binder design (BindCraft), independent structure prediction and confidence assessment (AlphaFold3-class / Boltz-2), binding-affinity prediction (PRO...

Xuan Wu, A. Huang, Cong-Mei Fu et al. · bioRxiv · 0 citations

Open access Oct 2026

Peptide frontier-orbital gaps narrow by backbone electrostatics

Aromatic side chains carry the optical and redox chemistry of peptides, and lengthening one is widely expected to extend its conjugation and narrow its HOMO-LUMO gap. We test that expectation with plane-wave density functional theory on 22 isolated neutral peptides NH2-(X)n-COOH (X = Phe, Tyr, Trp, Cys; n = 1 to 5, and...

Xuan Wu, Wei Fu · bioRxiv · 0 citations

Open access Sep 2026

Screening Short Peptide Binders to IL-17A Using Classical Molecular Dynamics

These results nominate LYS-THR-CYS-ASP as a candidate for experimental binding validation and suggest simple sequence guidelines for designing IL-17A-targeting peptides.

Xuan Wu, Wei Fu · bioRxiv · 0 citations