Biomolecular assemblies found in nature have received attention due to their biological functions as well as their applications in nanotechnology as a template unit for designing a functional device and surface. Nevertheless, the design principle of molecular assemblies made of both biomolecule and nanomaterial has been poorly understood. Here, we report new computational design method of peptide assembly on graphene, based on both statistical analyses of naturally occurring peptide motifs and equilibrium atomistic simulations of peptide assembling. Our computational design principle is that backbone units statistically analyzed from naturally existing peptide assembly motifs are modeled to match geometrically with a spatial orientation pointing to a graphene’s Bravis lattice. Filtering thermodynamically stable peptide assembly via atomistic dynamic simulations was performed by rationally selecting amino acids interacting with graphene. The designed peptide is experimentally validated to observe its 2D-assembly with three-folded symmetry due to graphene lattice and physical property changes on the surface that graphene surface became p-doped and more hydrophilic without loss of intrinsic property. Our work may suggest new design strategy that allows for coupling between biological molecules and nanomaterials. Further, such biomolecular design in nano-bio interface may pave a way for establishing programmable material genome toward various biomedical applications.

Computational design of two-dimensional biomolecular assembly on a pristine graphene

252nd National Meeting (2016)

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