Please use this identifier to cite or link to this item: https://hdl.handle.net/10316/106773
Title: PCL enzymatic hydrolysis: a mechanistic study
Authors: Almeida, Beatriz C. 
Figueiredo, Pedro 
Carvalho, Alexandra T. P. 
Keywords: Quantitative Biology - Biomolecules; Quantitative Biology - Biomolecules
Issue Date: 27-Mar-2019
Publisher: American Chemical Society
Project: FCT - project MIT-Portugal (MIT-EXPL/ISF/0021/2017) 
FCT - grant IF/01272/2015 
Serial title, monograph or event: ACS Omega
Volume: 4
Issue: 4
Abstract: Accumulation of plastic waste is a major environmental problem. Enzymes, particularly esterases, play an important role in the biodegradation of polyesters. These enzymes are usually only active on aliphatic polyesters, but a few have showed catalytic activity for semi-aromatic polyesters. Due to the importance of these processes, an atomic level characterization of how common polyesters are degraded by esterases is necessary. Hereby, we present a Molecular dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) MD study of the hydrolysis of a model of polycaprolactone (PCL), one of the most widely used biomaterials, by the thermophilic esterase from the archaeon Archaeoglobus fulgidus (AfEST). This enzyme is particularly interesting because it can withstand temperatures well above the glass transition of many polyesters. Our insights about the reaction mechanism are important for the design of customized enzymes able to degrade different synthetic polyesters.
URI: https://hdl.handle.net/10316/106773
ISSN: 2470-1343
2470-1343
DOI: 10.1021/acsomega.9b00345
Rights: openAccess
Appears in Collections:I&D CNC - Artigos em Revistas Internacionais
IIIUC - Artigos em Revistas Internacionais

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