2014/06/30 by Wenping Lv, Guiju Xu, Hongyan Zhang +6 · 14 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Engineering · Materials Science · Physics and Astronomy · #Adsorption #Chemical engineering #Chemical physics #Chemistry #Composite material #Computational chemistry #Graphene #Graphene and Nanomaterials Applications #Intermolecular force #Lipid Membrane Structure and Behavior #Materials science #Molecular dynamics #Molecule #Nano- #Nanoparticle-Based Drug Delivery #Nanotechnology #Organic chemistry #Protein adsorption #Stacking #cond-mat.mes-hall #cond-mat.mtrl-sci #cond-mat.soft #physics.bio-ph #physics.chem-ph
paper · pdf · doi:10.1038/srep07572
published in Scientific Reports 5(1), 7572 (Nature Portfolio) · 29 pages and 7 figures
arxiv created 2014/12/03 · arxiv updated 2014/12/17 · openalex publication_date 2015/01/05 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Using molecular dynamics simulations, we investigated an integrated bio-nano interface consisting of a β-sheet protein stacked onto graphene. We found that the stacking assembly of the model protein on graphene could be controlled by water molecules. The interlayer water filled within interstices of the bio-nano interface could suppress the molecular vibration of surface groups on protein, and could impair the CH···π interaction driving the attraction of the protein and graphene. The intermolecular coupling of interlayer water would be relaxed by the relative motion of protein upon graphene due to the interaction between water and protein surface. This effect reduced the hindrance of the interlayer water against the assembly of protein on graphene, resulting an appropriate adsorption status of protein on graphene with a deep free energy trap. Thereby, the confinement and the relative sliding between protein and graphene, the coupling of protein and water, and the interaction between graphene and water all have involved in the modulation of behaviors of water molecules within the bio-nano interface, governing the hindrance of interlayer water against the protein assembly on hydrophobic graphene. These results provide a deep insight into the fundamental mechanism of protein adsorption onto graphene surface in water.