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From Microscale to Macroscale: Nine Orders of Magnitude for a Comprehensive Modeling of Hydrogels for Controlled Drug Delivery

Biomaterials Laboratory, Institute for Mechanical Engineering and Materials Technology, SUPSI—University of Applied Sciences and Arts of Southern Switzerland, Via Cantonale 2C, Galleria 2, 6928 Manno, Switzerland
Institute for Chemical and Bioengineering, Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir-Prelog-Weg 1-5/10, 8093 Zurich, Switzerland
Department of Surgical Sciences and Integrated Diagnostics, Orthopaedic Clinic-IRCCS Ospedale Policlinico San Martino, Faculty of Biomedical Sciences, University of Genova, Largo R. Benzi 10, 16132 Genova, Italy
Author to whom correspondence should be addressed.
Received: 4 March 2019 / Revised: 14 April 2019 / Accepted: 6 May 2019 / Published: 15 May 2019
PDF [2333 KB, uploaded 15 May 2019]


Because of their inherent biocompatibility and tailorable network design, hydrogels meet an increasing interest as biomaterials for the fabrication of controlled drug delivery devices. In this regard, mathematical modeling can highlight release mechanisms and governing phenomena, thus gaining a key role as complementary tool for experimental activity. Starting from the seminal contribution given by Flory–Rehner equation back in 1943 for the determination of matrix structural properties, over more than 70 years, hydrogel modeling has not only taken advantage of new theories and the increasing computational power, but also of the methods offered by computational chemistry, which provide details at the fundamental molecular level. Simulation techniques such as molecular dynamics act as a “computational microscope” and allow for obtaining a new and deeper understanding of the specific interactions between the solute and the polymer, opening new exciting possibilities for an in silico network design at the molecular scale. Moreover, system modeling constitutes an essential step within the “safety by design” paradigm that is becoming one of the new regulatory standard requirements also in the field-controlled release devices. This review aims at providing a summary of the most frequently used modeling approaches (molecular dynamics, coarse-grained models, Brownian dynamics, dissipative particle dynamics, Monte Carlo simulations, and mass conservation equations), which are here classified according to the characteristic length scale. The outcomes and the opportunities of each approach are compared and discussed with selected examples from literature. View Full-Text
Keywords: hydrogels; mathematical modeling; drug delivery; molecular dynamics; multiscale modeling hydrogels; mathematical modeling; drug delivery; molecular dynamics; multiscale modeling

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Casalini, T.; Perale, G. From Microscale to Macroscale: Nine Orders of Magnitude for a Comprehensive Modeling of Hydrogels for Controlled Drug Delivery. Gels 2019, 5, 28.

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