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Cancer, Complexity, ComputationThe Role of Molecular Dynamics Simulations in Multiscale Modeling of Nanocarriers for Cancer Treatment

Cancer, Complexity, Computation: The Role of Molecular Dynamics Simulations in Multiscale... [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.] http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png

Cancer, Complexity, ComputationThe Role of Molecular Dynamics Simulations in Multiscale Modeling of Nanocarriers for Cancer Treatment

Part of the Emergence, Complexity and Computation Book Series (volume 46)
Editors: Balaz, Igor; Adamatzky, Andrew
Kovacevic, Marina; Balaz, Igor
Cancer, Complexity, Computation — Aug 12, 2022
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26 pages

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Publisher
Springer International Publishing
Copyright
© The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerland AG 2022
ISBN
978-3-031-04378-9
Pages
209 –235
DOI
10.1007/978-3-031-04379-6_9
Publisher site
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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.]

Published: Aug 12, 2022

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