Multiscale Modelling of Bionano Interface

We present a framework for coarse-grained modelling of the interface between foreign nanoparticles (NP) and biological fluids and membranes. Our model includes united-atom presentations of membrane lipids and globular proteins in implicit solvent, which are based on all-atom structures of the corres...

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Vydané v:Advances in experimental medicine and biology Ročník 947; s. 173
Hlavní autori: Lopez, Hender, Brandt, Erik G, Mirzoev, Alexander, Zhurkin, Dmitry, Lyubartsev, Alexander, Lobaskin, Vladimir
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: United States 2017
Predmet:
Blood Proteins - chemistry
Humans
Lipid Bilayers - chemistry
Membranes - chemistry
Molecular Dynamics Simulation
Nanoparticles - chemistry
Particle Size
Coarse-grained molecular dynamics
Cell membrane
Nanoparticle
Toxicity
Protein corona
ISSN:0065-2598
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Shrnutí:We present a framework for coarse-grained modelling of the interface between foreign nanoparticles (NP) and biological fluids and membranes. Our model includes united-atom presentations of membrane lipids and globular proteins in implicit solvent, which are based on all-atom structures of the corresponding molecules and parameterised using experimental data or atomistic simulation results. The NPs are modelled by homogeneous spheres that interact with the beads of biomolecules via a central force that depends on the NP size. The proposed methodology is used to predict the adsorption energies for human blood plasma proteins on NPs of different sizes as well as the preferred orientation of the molecules upon adsorption. Our approach allows one to rank the proteins by their binding affinity to the NP, which can be used for predicting the composition of the NP-protein corona for the corresponding material. We also show how the model can be used for studying NP interaction with a lipid bilayer membrane and thus can provide a mechanistic insight for modelling NP toxicity.
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ISSN:0065-2598
DOI:10.1007/978-3-319-47754-1_7