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A multiscale model of protein adsorption on a nanoparticle surface
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
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Number of Authors: 72019 (English)In: Modelling and Simulation in Materials Science and Engineering, ISSN 0965-0393, E-ISSN 1361-651X, Vol. 27, no 8, article id 084003Article in journal (Refereed) Published
Abstract [en]

We present a methodology to quantify the essential interactions at the interface between inorganic solid nanoparticles (NPs) and biological molecules. Our model is based on pre-calculation of the repetitive contributions to the interaction from molecular segments, which allows us to efficiently scan a multitude of molecules and rank them by their adsorption affinity. The interaction between the biomolecular fragments and the nanomaterial are evaluated using a systematic coarse-graining scheme starting from all-atom molecular dynamics simulations. The NPs are modelled using a two-layer representation, where the outer layer is parameterized at the atomistic level and the core is treated at the continuum level using Lifshitz theory of dispersion forces. We demonstrate that the scheme reproduces the experimentally observed features of the NP protein coronas. To illustrate the use of the methodology, we compute the adsorption energies for human blood plasma proteins on gold NPs of different sizes as well as the preferred orientation of the molecules upon adsorption. The computed energies can be used for predicting the composition of the NP-protein corona for the corresponding material.

Place, publisher, year, edition, pages
2019. Vol. 27, no 8, article id 084003
Keywords [en]
nanoparticle, multiscale modelling, protein, coarse-grained modelling, protein corona
National Category
Chemical Sciences Biological Sciences
Identifiers
URN: urn:nbn:se:su:diva-175009DOI: 10.1088/1361-651X/ab3b6eISI: 000484243000001OAI: oai:DiVA.org:su-175009DiVA, id: diva2:1367548
Available from: 2019-11-04 Created: 2019-11-04 Last updated: 2019-11-04Bibliographically approved

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Brandt, ErikLyubartsev, AlexanderLobaskin, Vladimir
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Department of Materials and Environmental Chemistry (MMK)
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