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The Role of Molecular Dynamics Simulations in Multiscale Modeling of Nanocarriers for Cancer Treatment

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Cancer, Complexity, Computation

Part of the book series: Emergence, Complexity and Computation ((ECC,volume 46))

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Abstract

Nanoparticles hold great potential for improving the drug delivery of anticancer drugs. However, this potential is not fully utilized, evident from the small number of clinically approved nanoparticles. Nanoparticle design is evolving in complexity, yet most experimental methods cannot keep up since they lack the proper resolution for accurate characterization and testing necessary for clinical approval. The computational approach can advance research from the laboratory to clinical applications by offering insights into various phenomena with precision inaccessible to the experimental methods. It can also significantly reduce the time for new design testing and the costs associated with the experimental approach. To fully assess nanoparticles’ efficacy, we need to consider a wide range of length and time scales. These scales include single atom resolution (for precise characterization of their physico-chemical properties), single cell scale (to assess nanoparticle-cell interactions and movement across the tissue), and whole tumour scale to evaluate their influence on the tumour. In this chapter, we present a Multiscale approach utilizing those scales with the focus on the role of the Molecular Dynamics Simulations.

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Acknowledgements

I would like to thank my supervisor dr. Igor Balaz for his consistent support and guidance during the writing of this chapter. This work was supported by the European union’s Horizon 2020 research and innovation programme under grant agreement No 800983.

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  1. Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovica 3, Novi Sad, Serbia

    Marina Kovacevic

  2. Faculty of Agriculture, University of Novi Sad, Trg Dositeja Obradovića 8, Novi Sad, Serbia

    Igor Balaz

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Correspondence to Marina Kovacevic .

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Editors and Affiliations

  1. University of Novi Sad, Novi Sad, Serbia

    Igor Balaz

  2. Unconventional Computing Laboratory, University of the West of England, Bristol, UK

    Andrew Adamatzky

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Kovacevic, M., Balaz, I. (2022). The Role of Molecular Dynamics Simulations in Multiscale Modeling of Nanocarriers for Cancer Treatment. In: Balaz, I., Adamatzky, A. (eds) Cancer, Complexity, Computation. Emergence, Complexity and Computation, vol 46. Springer, Cham. https://doi.org/10.1007/978-3-031-04379-6_9

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