Enzymatic Polymerization of PCL-PEG Co-polymers for Biomedical Applications
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 bi...
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ftunivcoimbra:oai:estudogeral.uc.pt:10316/106963 2023-06-11T04:06:09+02:00 Enzymatic Polymerization of PCL-PEG Co-polymers for Biomedical Applications Figueiredo, Pedro Almeida, Beatriz C. Carvalho, Alexandra T. P. 2019 http://hdl.handle.net/10316/106963 https://doi.org/10.3389/fmolb.2019.00109 eng eng Frontiers Media S.A. #PLACEHOLDER_PARENT_METADATA_VALUE# project[s] MITPortugal (MIT-EXPL/ISF/0021/2017) grant IF/01272/2015 UID/NEU/04539/2019 http://hdl.handle.net/10316/106963 doi:10.3389/fmolb.2019.00109 info:eu-repo/semantics/openAccess MD calculations QM/MM MD simulations PCL-PEG co-polymers biodegradable polymers ROP info:eu-repo/semantics/article 2019 ftunivcoimbra https://doi.org/10.3389/fmolb.2019.00109 2023-05-10T00:01:45Z 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. Article in Journal/Newspaper Antarc* Antarctica Universidade de Coimbra: Estudo Geral Frontiers in Molecular Biosciences 6 |
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Open Polar |
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Universidade de Coimbra: Estudo Geral |
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ftunivcoimbra |
language |
English |
topic |
MD calculations QM/MM MD simulations PCL-PEG co-polymers biodegradable polymers ROP |
spellingShingle |
MD calculations QM/MM MD simulations PCL-PEG co-polymers biodegradable polymers ROP Figueiredo, Pedro Almeida, Beatriz C. Carvalho, Alexandra T. P. Enzymatic Polymerization of PCL-PEG Co-polymers for Biomedical Applications |
topic_facet |
MD calculations QM/MM MD simulations PCL-PEG co-polymers biodegradable polymers ROP |
description |
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. |
format |
Article in Journal/Newspaper |
author |
Figueiredo, Pedro Almeida, Beatriz C. Carvalho, Alexandra T. P. |
author_facet |
Figueiredo, Pedro Almeida, Beatriz C. Carvalho, Alexandra T. P. |
author_sort |
Figueiredo, Pedro |
title |
Enzymatic Polymerization of PCL-PEG Co-polymers for Biomedical Applications |
title_short |
Enzymatic Polymerization of PCL-PEG Co-polymers for Biomedical Applications |
title_full |
Enzymatic Polymerization of PCL-PEG Co-polymers for Biomedical Applications |
title_fullStr |
Enzymatic Polymerization of PCL-PEG Co-polymers for Biomedical Applications |
title_full_unstemmed |
Enzymatic Polymerization of PCL-PEG Co-polymers for Biomedical Applications |
title_sort |
enzymatic polymerization of pcl-peg co-polymers for biomedical applications |
publisher |
Frontiers Media S.A. |
publishDate |
2019 |
url |
http://hdl.handle.net/10316/106963 https://doi.org/10.3389/fmolb.2019.00109 |
genre |
Antarc* Antarctica |
genre_facet |
Antarc* Antarctica |
op_relation |
#PLACEHOLDER_PARENT_METADATA_VALUE# project[s] MITPortugal (MIT-EXPL/ISF/0021/2017) grant IF/01272/2015 UID/NEU/04539/2019 http://hdl.handle.net/10316/106963 doi:10.3389/fmolb.2019.00109 |
op_rights |
info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.3389/fmolb.2019.00109 |
container_title |
Frontiers in Molecular Biosciences |
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6 |
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1768377953757954048 |