Xuan Wu

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

Identifying short peptides that bind therapeutically relevant proteins is a practical step toward developing peptide-based inhibitors. Here we screened 64 tetrapeptides for binding to the IL-17A homodimer using classical all-atom molecular dynamics simulations (GROMACS 2022.2, FF19SB force field, TIP3P water, 200 ns pr...

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.