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Open AccessArticle

Development and Validation of a Virtual Gelatin Model Using Molecular Modeling Computational Tools

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Department of Bioprocess and Biochemical Engineering, Faculty of Chemistry, Wroclaw University of Science and Technology, 50-370 Wroclaw, Poland
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Faculty of Chemistry, Wroclaw University of Science and Technology, 50-370 Wroclaw, Poland
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Faculty of Fundamental Problems of Technology, Wroclaw University of Science and Technology, 50-370 Wroclaw, Poland
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Authors to whom correspondence should be addressed.
Molecules 2019, 24(18), 3365; https://doi.org/10.3390/molecules24183365
Received: 25 July 2019 / Revised: 6 September 2019 / Accepted: 11 September 2019 / Published: 16 September 2019
(This article belongs to the Special Issue Gelatin: Chemistry, Characterization, Application)
To successfully design and optimize the application of hydrogel matrices one has to effectively combine computational design tools with experimental methods. In this context, one of the most promising techniques is molecular modeling, which requires however accurate molecular models representing the investigated material. Although this method has been successfully used over the years for predicting the properties of polymers, its application to biopolymers, including gelatin, is limited. In this paper we provide a method for creating an atomistic representation of gelatin based on the modified FASTA codes of natural collagen. We show that the model created in this manner reproduces known experimental values of gelatin properties like density, glass-rubber transition temperature, WAXS profile and isobaric thermal expansion coefficient. We also present that molecular dynamics using the INTERFACE force field provides enough accuracy to track changes of density, fractional free volume and Hansen solubility coefficient over a narrow temperature regime (273–318 K) with 1 K accuracy. Thus we depict that using molecular dynamics one can predict properties of gelatin biopolymer as an efficient matrix for immobilization of various bioactive compounds, including enzymes. View Full-Text
Keywords: biopolymers; gelatin; hydrogel; molecular dynamics; functional polymeric matrices biopolymers; gelatin; hydrogel; molecular dynamics; functional polymeric matrices
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MDPI and ACS Style

Radosinski, L.; Labus, K.; Zemojtel, P.; Wojciechowski, J.W. Development and Validation of a Virtual Gelatin Model Using Molecular Modeling Computational Tools. Molecules 2019, 24, 3365.

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