  Graphene based nanomaterials have attracted significant attention for their
potentials in biomedical and biotechnology applications in recent years, owing
to the outstanding physical and chemical properties. However, the interaction
mechanism and impact on biological activity of macro and micro biomolecules
still require more concerns and further research in order to enhance their
applicability in biosensors, etc. Herein, an integrated method has been
developed to predict the protein bioactivity performance when interacting with
nanomaterials for protein based biosensor. Molecular dynamics simulation and
molecular docking technique were consolidated to investigate several
nanomaterials C60 fullerene, single walled carbon nanotube, pristine graphene
and graphene oxide, and their effect when interacting with protein. The
adsorption behavior, secondary structure changes and protein bioactivity
changes were simulated, and the results of protein activity simulation were
verified in combination with atomic force spectrum, circular dichroism spectrum
fluorescence and electrochemical experiments. The best quantification alignment
between bioactivity obtained by simulation and experiment measurements was
further explored. The two proteins, RNase A and Exonuclease III, were regarded
as analysis model for the proof of concept, and the prediction accuracy of
protein bioactivty could reach up to 0.98.
