Atomistic Simulations of Dopamine Diffusion Dynamics on a Pristine Graphene Surface.

ABSTRACT: Carbon microelectrodes enable in vivo detection of neurotransmitters, and new electrodes aim to optimize the carbon surface. However, atomistic detail on the diffusion and orientation of neurotransmitters near these surfaces is lacking. Here, we employ molecular dynamics simulations to investigate the surface diffusion of dopamine (DA), its oxidation product dopamine-o-quinone (DOQ), and their protonated forms on the pristine basal plane of flat graphene. We find that all DA species rapidly adsorb to the surface and remain adsorbed, even without a holding potential or graphene surface defects. We also find that the diffusivities of the adsorbed and the fully solvated DA are similar and that the protonated species diffuse more slowly on the surface than their corresponding neutral forms, wh

SUBMITTER: Jia Q 

PROVIDER: S-EPMC9933135 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature