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https://hdl.handle.net/10316/106963
Título: | Enzymatic Polymerization of PCL-PEG Co-polymers for Biomedical Applications | Autor: | Figueiredo, Pedro Almeida, Beatriz C. Carvalho, Alexandra T. P. |
Palavras-chave: | MD calculations; QM/MM MD simulations; PCL-PEG co-polymers; biodegradable polymers; ROP | Data: | 2019 | Editora: | Frontiers Media S.A. | Projeto: | project[s] MITPortugal (MIT-EXPL/ISF/0021/2017) grant IF/01272/2015 UID/NEU/04539/2019 |
Título da revista, periódico, livro ou evento: | Frontiers in Molecular Biosciences | Volume: | 6 | Resumo: | 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 | Direitos: | openAccess |
Aparece nas coleções: | I&D CNC - Artigos em Revistas Internacionais |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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Enzymatic polymerization of pcl-peg co-polymers for biomedical applications.pdf | 1.09 MB | Adobe PDF | Ver/Abrir |
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