Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/106963
Title: | Enzymatic Polymerization of PCL-PEG Co-polymers for Biomedical Applications | Authors: | Figueiredo, Pedro Almeida, Beatriz C. Carvalho, Alexandra T. P. |
Keywords: | MD calculations; QM/MM MD simulations; PCL-PEG co-polymers; biodegradable polymers; ROP | Issue Date: | 2019 | Publisher: | Frontiers Media S.A. | Project: | project[s] MITPortugal (MIT-EXPL/ISF/0021/2017) grant IF/01272/2015 UID/NEU/04539/2019 |
metadata.degois.publication.title: | Frontiers in Molecular Biosciences | metadata.degois.publication.volume: | 6 | Abstract: | Biodegradable polymers, obtained via chemical synthesis, are currently employed in a wide range of biomedical applications. However, enzymatic polymerization is an attractive alternative because it is more sustainable and safer. Many lipases can be employed in ring-opening polymerization (ROP) of biodegradable polymers. Nevertheless, the harsh conditions required in industrial context are not always compatible with their enzymatic activity. In this work, we have studied a thermophilic carboxylesterase and the commonly used Lipase B from Candida antarctica (CaLB) for tailored synthesis of amphiphilic polyesters for biomedical applications. We have conducted Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) MD simulations of the synthesis of Polycaprolactone-Polyethylene Glycol (PCL-PEG) model co-polymers. Our insights about the reaction mechanisms are important for the design of customized enzymes capable to synthesize different polyesters for biomedical applications. | URI: | https://hdl.handle.net/10316/106963 | ISSN: | 2296-889X | DOI: | 10.3389/fmolb.2019.00109 | Rights: | openAccess |
Appears in Collections: | I&D CNC - Artigos em Revistas Internacionais |
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Enzymatic polymerization of pcl-peg co-polymers for biomedical applications.pdf | 1.09 MB | Adobe PDF | View/Open |
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