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Molecular Modeling of Nanoparticles

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Computer Aided Pharmaceutics and Drug Delivery

Abstract

In recent years, nanotechnology has opened new horizons in the field of biomedicine by designing and using nanoparticles with different physicochemical properties for clinical diagnosis and therapeutics. To play a role in various biofunctions, nanoparticles need to be transported across the membrane and into the target cell or region. However, it is not clear enough, how the nanoparticles affect the cell, and what kind of interactions are there between cell and nanoparticles. Therefore, it is useful to understand how nanoparticles interact with lipid membranes in order to obtain safe applications in nanobiomedicine. Computer modeling and simulation of nanoparticles quantitatively describes the correlation between particle microstructure and properties. With computational modeling, it is possible to manage each parameter individually and define the mechanisms responsible for the experimental result, so it is a powerful tool compared to experimental constraints. For different conditions, which are not always possible to examine in a laboratory environment, interactions are possible with simulated computerized calculations. Computational approaches, such as molecular dynamics (MD) simulations, as a natural complement to experimental techniques, are among the approaches used in the modeling of nanoparticles by providing various factors such as accessible time scales, the full atomistic description of the system, the dynamic behavior of the system, and the inclusion of environmental influences. In this chapter, the approaches developed for modeling nanoparticles will be explained in detail.

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Authors and Affiliations

  1. Institute of Graduate Studies in Sciences, Istanbul University, Istanbul, Turkey

    Bilge Bicak

  2. Graduate School of Natural and Applied Science, Yildiz Technical University, Istanbul, Turkey

    Bahar Gok

  3. Physics Department, Faculty of Science, Istanbul University, Istanbul, Turkey

    Serda Kecel-Gunduz

  4. Department of Bioengineering, Faculty of Chemical and Metallurgical Engineering, Yildiz Technical University, Istanbul, Turkey

    Yasemin Budama-Kilinc

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  1. Bilge Bicak
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  2. Bahar Gok
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  3. Serda Kecel-Gunduz
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  4. Yasemin Budama-Kilinc
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  1. Department of Pharmaceutics, School of Pharmaceutical Sciences and Technology, Sardar Bhagwan Singh University, Dehradun, Uttarakhand, India

    Vikas Anand Saharan

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Bicak, B., Gok, B., Kecel-Gunduz, S., Budama-Kilinc, Y. (2022). Molecular Modeling of Nanoparticles. In: Saharan, V.A. (eds) Computer Aided Pharmaceutics and Drug Delivery. Springer, Singapore. https://doi.org/10.1007/978-981-16-5180-9_23

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