The molecular dynamics and density functional theory (DFT) can be applied to discriminate electrocatalyst’s electron transfer (ET) properties. It will be interesting to discriminate the ET properties of green electrocatalysts such as amino acids. Here, we have used DFT to compare the electrocatalytic abilities of asparagine and glutamine at the carbon paste electrode interface. Cyclic voltammetric results reveal that the electrocatalytic activities of aspargine are higher than glutamine for dopamine sensing. Dopamine requires less energy to bind with asparagine when compared to glutamine. Additionally, asparagine has higher electron-donating and accepting powers. Therefore, asparagine has a higher electrocatalytic activity than glutamine—the ability for the asparagine and glutamine carbon electrodes to detect dopamine in commercial injection, and to obtain satisfactory results. As a part of the work, we have also studied dopamine interaction with the modified carbon surface using molecular dynamics.