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Blood Proteins and Their Interactions with Nanoparticles Investigated Using Molecular Dynamics Simulations

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High Performance Computing in Science and Engineering ' 17

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Abstract

Blood proteins play a fundamental role in determining the response of the organism to the injection of drugs or, more in general, of therapeutic preparations in the blood stream. Some of these proteins are responsible for mediating immune response and coagulation. Nanoparticles, which are being intensely investigated as possible drug nanocarriers, heavily interact with blood proteins and their ultimate fate is determined by these interactions. Here we report the results of molecular dynamics simulations of several blood proteins aimed to determining their possible behavior at the nanoparticle surface. On one hand we investigated the behavior of fibrinogen, a glycoprotein, which polymerizes into fibrin during coagulation. On the other hand we investigated the behavior of several blood proteins in the presence of the polymer poly (ethylene-glycol), often used as nanoparticle coating to reduce unspecific interactions with the surrounding environment.

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Acknowledgements

TS gratefully acknowledges financial support from the Graduate School Materials Science in Mainz. GS gratefully acknowledges financial support from the Max-Planck Graduate Center with the University of Mainz. We gratefully acknowledge support with computing time from the HPC facility Hazelhen at the High performance computing center Stuttgart and the HPC facility Mogon at the university of Mainz. This work was supported by the German Science Foundation within SFB 1066 project Q1.

Author information

Authors and Affiliations

  1. Institut für Physik, Johannes Gutenberg University, Mainz, Germany

    Timo Schäfer, Friederike Schmid & Giovanni Settanni

  2. Institute of Physics, Johannes-Gutenberg University, Mainz, Germany

    Jiajia Zhou

Authors
  1. Timo Schäfer
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  2. Jiajia Zhou
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  3. Friederike Schmid
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  4. Giovanni Settanni
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Corresponding author

Correspondence to Giovanni Settanni .

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Editors and Affiliations

  1. Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Dresden, Germany

    Wolfgang E. Nagel

  2. Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

    Dietmar H. Kröner

  3. Höchstleistungsrechenzentrum Stuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

    Michael M. Resch

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Schäfer, T., Zhou, J., Schmid, F., Settanni, G. (2018). Blood Proteins and Their Interactions with Nanoparticles Investigated Using Molecular Dynamics Simulations. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ' 17 . Springer, Cham. https://doi.org/10.1007/978-3-319-68394-2_1

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