<p>Scaffolds play a crucial role in regenerative medicine, providing structural support during tissue development. This study explores how a synthetic polymer, polyvinyl alcohol (PVA) would interact at the molecular level with graphene oxide (GO) and graphene (G) toward identifying potential baseline compatibility for synthesizing a composite material for synthetic scaffolding. Based on the stability and energy analyses across nine simulated trajectories, it is found that even though PVA interacts favorably with both G and GO, it exhibits consistent stability and interaction energy with GO under the specific modeled parameters. This information further supports the computational performance evaluation and provides molecular level insight of a PVA-GO and PVA-G composite material to create highly effective scaffolding with potential applications in tissue engineering.</p> Graphical abstract <p></p>