Sequence control over emergent nano-patterns in dipeptide adlayers at the graphene interface

Modification of peptide sequence offers versatile control over their self-organization capability within adlayers adsorbed on surfaces. However, to gain full the self-organization, clear links between and lateral ordering in these must be established. Using molecular dynamics simulations WA or AW dipeptides, spontaneous emergence ordered nano-patterns containing neutral, zwitterion, neutral-zwitterion states at in-vacuo graphene interface is investigated. All cases support patterning, but dipeptide appears have a greater propensity self-pattern compared with dipeptide. In addition, for case, neutral adlayer features co-existence unique herringbone nano-structure monomer row structure. Nano-patterns were driven by complex concerted intra-row interactions, whereas motifs zwitterion-containing mediated mostly inter-peptide terminus-terminus contacts. The findings identify fundamental rules modification that can induce residue-residue pair contacts, steering adlayers, which ultimately affects self-patterning Overall, this work provides key guidance graphene, design non-covalently modified derivatives desired interfacial properties.