Wei Fu

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...