Molecular dynamics simulation of the interaction of HLL peptide and 2D materials with individual residue resolution

•Interaction of individual residues in HLL to 2D surfaces and SiO2 by MD simulations.•Differential affinity of each residues to different surface is key for dual binding.•Proof of concept simulation show that HLL simultaneously binding to silica and MoS2.•Experiment where HLL peptide, 3D printed on SiO2, is able to bind MoS2 is explained.•We propose this study can assist in the design of specific surface-binding peptides.