▎ 摘　　要

The adsorption of glycated human serum albumin (gHSA)-selective DNA aptamer, where gHSA is a diabetes biomarker, on a mobile graphene in electrolyte and salt-free solutions has been investigated using molecular dynamics (MD) simulations. This work was done to benefit the development of diabetes graphene-based fluorescent aptasensor. For aptasensor, an aptamer is quenched upon GRA binding and becomes fluorescent when leaving and binding toits analyte (gHSA). Different DNAconformations are obtained due to the GRA flexibility. Apart from asingle-side deposition, the clipping DNAconformation is obtained. Our results show the faster DNA adsorption under a salt condition. Landing onto GRA with different aptamer parts affects adhered DNA conformations. The clipping conformation is found when the mid of aptamer is firstly deposited on a GRA surface. In contrast, if both 3 and 5 termini arrive together, they act as legs to stand on a GRA sheet generating the U-loop like structure before collapsing. Like other studies, laying flat onto a GRA sheet is the most favourable. The high nucleobase-GRA contacts and highly water-exposed phosphate backbone are observed. This implies key roles of nucleobases for GRA adsorption and a phosphate backbone for binding analytes and triggering further desorption.