| Electronic transfer through nanomaterials quickly passed to the electrodes to improve the transfer rate is a third-generation glucose sensor.By the reconstruction of the system, glucose oxidase and glucose redox electronic turnover rate can greatly improve. For the study of carbon nanotube covalent modification of flavin adenine dinucleotide (FAD), the reconstruction of its system rationality and system restructuring method has lack rational discussion and study of the machine. Address these issues, the paper investigated charged or uncharged single-walled carbon nanotubes (SWNT) covalently modified FAD by molecular dynamics (MD) simulations method to study the morphological changes of differences of different electrical carbon nanotubes covalently modified FAD, to provide a theoretical basis for the experimental system to select the type of carbon nanotubes.When the molecular dynamics (MD) simulations in water circumstances, the simulation results show that:1)Positively charged SWNT covalently functionalized FAD,because of phophate radical,FAD adsorbs onto surface of SWNT; 2)Negatively charged SWNT covalently functionalized FAD; isoalloxazine and adenine form conjugated structure,and FAD forms a "U" shape 3)Uncharged SWNT covalently FAD,because the hydrophobic properties of SWNT, part of FAD is away from surface of SWNT; 4)Structure of isoalloxazine slightly changed in MD runs.7ns molecular dynamics (MD) simulation results, we found that uncharged single-walled carbon nanotubes may be the best electron transfer media choice of reconstruction apo-glucose oxidase. |
