Protein adsorption/desorption upon nanoparticle surfaces is an importantprocess to understand for developing new nanotechnology involving biomaterials,while atomistic picture of the process and its coupling with proteinconformational change is lacking. Here we report our study on the adsorption ofprotein GB1 upon a polystyrene nanoparticle surface using atomistic moleculardynamic simulations. Enabled by metadynamics, we explored the relevant phasespace and identified three protein states; each protein state involved both theadsorbed and desorbed states. We also studied the change of secondary andtertiary structures of GB1 during adsorption, and the dominant interactionsbetween protein and surface in different adsorbing stages. From the simulationresults we obtained a scenario that is more rational and complete than theconventional one. We believe the new scenario is more appropriate as atheoretical model in understanding and explaining experimental signals.Introduction
展开▼
