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Interactions Between Blood Proteins and Nanoparticles Investigated Using Molecular Dynamics Simulations

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High Performance Computing in Science and Engineering ' 18

Abstract

In the development of new therapeutic agents based on nanoparticles it is of fundamental importance understanding how these substances interact with the underlying biological milieu. Our research is focussed on simulating in silico these interactions using accurate atomistic models, and gather from these information general pictures and simplified models of the underlying phenomena. Here we report results about the interactions of blood proteins with promising hydrophilic polymers used for the coating of therapeutic nanoparticles, about the salt dependent behavior of one of these polymers (poly-(ethylene glycol)) and about the interactions of blood proteins with silica, one of the most used materials for the production of nanoparticles.

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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.

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Authors and Affiliations

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

    Timo Schafer, Friederike Schmid & Giovanni Settanni

  2. Institut für Organische Chemie, Johannes Gutenberg University, Mainz, Germany

    Christian Muhl & Matthias Barz

Authors
  1. Timo Schafer
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  2. Christian Muhl
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  3. Matthias Barz
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  4. Friederike Schmid
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  5. 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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Schafer, T., Muhl, C., Barz, M., Schmid, F., Settanni, G. (2019). Interactions Between Blood Proteins and Nanoparticles Investigated Using Molecular Dynamics Simulations. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ' 18. Springer, Cham. https://doi.org/10.1007/978-3-030-13325-2_4

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