Adsorption and immobilisation of human insulin on graphene monoxide, silicon carbide and boron nitride nanosheets investigated by molecular dynamics simulation
| Autor: | Jaber Jahanbin Sardroodi, Alireza Rastkar Ebrahimzadeh, Maryam Atabay |
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| Rok vydání: | 2017 |
| Předmět: |
Materials science
General Chemical Engineering Inorganic chemistry 02 engineering and technology 010402 general chemistry 01 natural sciences law.invention chemistry.chemical_compound Molecular dynamics Adsorption law General Materials Science Nanosheet Graphene Monoxide General Chemistry Interaction energy 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences chemistry Boron nitride Modeling and Simulation Radius of gyration 0210 nano-technology Information Systems |
| Zdroj: | Molecular Simulation. 43:298-311 |
| ISSN: | 1029-0435 0892-7022 |
| Popis: | The adsorption and immobilisation of human insulin onto the bio-compatible nanosheets including graphene monoxide, silicon carbide and boron nitride nanosheets were studied by molecular dynamics simulation at the temperature of 310 K. After equilibration, heating and 100 ns production molecular dynamic runs, it was found that the insulin was adsorbed and immobilised onto the considered surfaces in a native folded state. The structural parameters, including root-mean-square deviation and fluctuation, surface accessible solvent area, radius of gyration (Rg) and the distance between the centre of the mass of immobilised protein and the surface of the considered nanosheets, were measured, analysed and discussed. The energetics of the studied systems such as the interaction energy between protein and nanosheet was also measured and addressed. The discussions were centred on the structural and energetic parameters of the protein and nanosheets, including charge density, hydrophobicity, hydrophilicity an... |
| Databáze: | OpenAIRE |
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