Computational analysis of amino acids' adhesion to the graphene surface
European Physical Journal D
The mechanisms of cellular growth have attracted scientists' attention for a long time, leading to recent efforts in establishing cellulargrowth on specific functionalized substrates. In order to fully understand the supported cellular growth mechanisms, one needs first tocomprehend how individual amino acids interact with the substrate material as cells are known to attach to surfaces through specific proteins designed toimprove adhesion. In this study, we have considered graphene as a candidate material for support-assisted cellular growth and simulated the interaction ofall 20 naturally occurring amino acids deposited on graphene. Investigations utilized classical molecular dynamics (MD) for amino acids in aqueous solutionand in vacuo, in tandem with quantum chemical calculations. The MD simulations were carried outfor classical and polarizable CHARMM force fields. Thesimulations performed with the polarizable force field confirmed that adhesion of amino acids to the graphene surface may be significantly enhanced due to the polarization forces, which was further supported by quantum chemical calculations. The performed analysis thus revealed the role of polarization on amino acids' adhesion to the graphene surface.