Wei Fu

This study uses molecular dynamics to show that diquat binds to carboxymethyl-α-cyclodextrin mainly through dynamic rim interactions rather than persistent cavity inclusion.

UnibindMD integrates AI and molecular dynamics to design validated peptide binders by combining multiple stages and validating predictions through dynamics simulations.

The paper reports that two BindCraft2 campaigns produced no binders despite high interface confidence, identifying issues with confidence metrics and a disabled feature.

The paper uses density functional theory to study how extending aromatic side chains in peptides affects their HOMO-LUMO gap, finding that the gap narrows linearly with chain length despite differences in chromophore structure.

The paper screens 64 tetrapeptides for binding to IL-17A using molecular dynamics simulations and identifies LYS-THR-CYS-ASP as the top binder with detailed interaction analysis.