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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