Polycaprolactone Enzymatic Hydrolysis: A Mechanistic Study

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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. Because of 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 MD study of the hydrolysis of a model of polycaprolactone, one of the most widely used biomaterials, by the thermophilic esterase from the archaeon Archaeoglobus fulgidus. 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.

authors

Beatriz C. Almeida, Pedro Figueiredo and Alexandra T. P. Carvalho

our authors

foto Pedro R. Figueiredo

Pedro R. Figueiredo

PhD Student

Groups

4 - biorefineries, biobased materials and recycling

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Publication Details

type
Journal Article
year
2019
journal
ACS Omega
volume
4
issue
4
digital object identifier
10.1021/acsomega.9b00345
link
https://pubs.acs.org/doi/abs/10.1021/acsomega.9b00345

Journal Metrics (JCR 2019)

Journal Impact Factor
2.87
Journal Impact Factor (5 yrs)
2.905
category normalized journal percentile
54.52

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