Xuan Wu

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...

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...

Computational Design of a Trivalent Multi-Epitope mRNA Vaccine Candidate Against Western, Eastern, and Venezuelan Equine Encephalitis Viruses.

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.

In silico design of bivalent multi-epitope mRNA vaccine candidates against Mycoplasma pneumoniae and Chlamydia pneumoniae

Two bivalent multi-epitope mRNA vaccine candidates against M. pneumoniae and C. pneumoniae are designed using an immunoinformatics-based strategy and predicted to be antigenic, non-toxic, non-allergenic, and structurally acceptable.