Computational analysis of amino acids’ adhesion to the graphene surface

Abstract

Abstract The mechanisms of cellular growth have attracted scientists’ attention for a long time, leading to recent efforts in establishing cellular growth on specific functionalized substrates. In order to fully understand the supported cellular growth mechanisms, one needs first to comprehend how individual amino acids interact with the substrate material as cells are known to attach to surfaces through specific proteins designed to improve adhesion. In this study, we have considered graphene as a candidate material for support-assisted cellular growth and simulated the interaction of all 20 naturally occurring amino acids deposited on graphene. Investigations utilized classical molecular dynamics (MD) for amino acids in aqueous solution and in vacuo, in tandem with quantum chemical calculations. The MD simulations were carried out for classical and polarizable CHARMM force fields. The simulations 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. Graphical abstract