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These inventors have developed a design tool to predict the molecular and mechanical properties of graphene oxide polydopamine (GO-PDA) papers. GO-PDA papers have variety of useful characteristics including increased strength and toughness over GO alone, and the unique ability of humidity-driven self-folding. The design tool uses density functional theory to create full-atomistic models of GO-PDA sheets, which can then be used to model the tension-shear behavior and dehydration-dependent shrinking ability of GO-PDA compositions. These in silico models are able to very accurately predict the molecular and mechanical properties of GO-PDA sheets. This modeling technique can be used to rapidly design novel derivatives of GO-PDA, and importantly, can be expanded to model other nanomaterials.