The molecular mechanism of the nature/denature for glucose oxidase adsorbed on SWCNTs

A critical issue in bioelectrochemical applications, that use electrodes modified by nanomaterials, like enzyme sensor modified by Single Wall Carbon Nanotubes (SWCNTs), is to ensure high activity of the active center of an immobilized enzyme protein. GOx as a classical enzyme with cofactor has been investigated by experimental and in silico simulation to discover and understand the molecular mechanism of mobility of active site and the potential impact on the catalytic activity while immobilized on SWCNTs. Especially, The molecular dynamics (MD) simulation had been successfully performed to explore those factors influenced the catalytic activity at the atomic level in our recent works. In the 2ns range of simulation time, the trajectory and bond distance clearly indicate that the adsorption of GOx onto SWCNTs make observable effect in the conformational mobility in active center with different orientation. However, relevant molecular detail provided could help us some essential mechanisms, but there were somewhat unclear tendency in that range of simulation time. So far, a series of simulations with 6ns long were performed to make the crucial characteristics clear at the atomic level for describing the nature/denature states change after GOx immobilized on nanomaterials. At some degree, the simulation results could demonstrate that decline of mobility about the active site, not only concerning with the deviation tendency of bond distance and conformation at active site, should bring out an important negative impact on the nature of GOx, consequently more likely to cause the denature.