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ICS-2 Talk: Quantitative Multiscale Modelling of Bionano Interface

Vladimir Lobaskin, University College Dublin, Ireland

28 Sep 2018 11:00
Seminar Room, ICS-2


With the progress of biomedical and food technologies, the amount of questions related to application of new materials that are supposed to be brought in contact with biological fluids and tissues is growing rapidly. The questions of biocompatibility of engineered materials arise naturally in respect to medical appliances such as stents, dental and cardiac implants, or prosthetic joints as they can cause immediate hazard upon introduction into the human body. In comparison to macroscopic surfaces, the use of nanoparticles (NP) as implantable materials and components of medical devices may pose more sophisticated safety concerns.

In most practical situations, the functionality of the materials and potential hazard are triggered and controlled by molecular-level interactions at the biointerface, a nanoscale layer where biological fluids meet foreign materials. These interactions are often non-specific and unintended. Understanding of these interactions and biointerface structure is therefore crucial for achieving a better control over the surface activity of biomaterials and reducing the associated health risks.

In this talk, I will present a systematic multiscale bottom-up method to coarse grain the interactions of inorganic nanomaterials with biological fluids of arbitrary composition. Biomolecules (lipids, proteins and carbohydrates) are coarse-grained by mapping their main chemical fragments onto single beads, and their interaction with the substrate surface is described a potential of mean force from atomistic simulations [1].

The substrate NP is represented by a two-layer model where the surface interacts with the molecule beads by using the beads PMF with a slab of the material, corrected by a geometric factor, while the core interacts with via van der Waals forces calculated using Lifshitz theory. In this way, all the molecular structures of the NP, biomolecule and the solvent are taken into account.

The united-atom mesoscale model for NP-biomolecule segment interaction is used to evaluate the adsorption free energy of arbitrary biomolecules on a specified NP surface. This mesoscale representation is used to build a united- block model, which can cover competitive adsorption of entire proteins and lipids onto NPs and predict the content of biomolecular corona.

The main outcome of our work is a framework for comparative characterisation of nano- and biomaterials in terms of descriptors of bionano interface such as protein binding affinity, content and size of the protein or lipid corona, which forms a basis for construction of nanoinformatic data-driven models for predicting material functionality and hazard in specific biological media.

Funding: EU H2020 grant SmartNanotox, contract No. 686098, EU H2020 project NanoCommons, contract No. 731032.

[1] H. Lopez, V. Lobaskin, Coarse-grained model of adsorption of blood plasma proteins onto nanoparticles, J. Chem. Phys. 143, 243138 (2015)


PD Dr. Jens Elgeti
Phone: +49 2461 61-9382
Fax: +49 2461 61-3180
email: j.elgeti@fz-juelich.de