PCL enzymatic hydrolysis: a mechanistic study
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.
Code (0)
등록된 구현이 없습니다.
Similar Papers 제목 키워드 기반
Regioselective chemo-enzymatic syntheses of ferulate conjugates as chromogenic substrates for feruloyl esterases
Generally, carbohydrate-active enzymes are studied using chromogenic substrates that provide quick and easy color-based detection of enzyme-mediated hydrolysis. In the case of feruloyl esterases, commercially available c…
Adjoint Sensitivity Analysis on Multi-Scale Bioprocess Stochastic Reaction Network
Motivated by the pressing challenges in the digital twin development for biomanufacturing systems, we introduce an adjoint sensitivity analysis (SA) approach to expedite the learning of mechanistic model parameters. In t…
SensitivityLinear Noise Approximation Assisted Bayesian Inference on Mechanistic Model of Partially Observed Stochastic Reaction Network
To support mechanism online learning and facilitate digital twin development for biomanufacturing processes, this paper develops an efficient Bayesian inference approach for partially observed enzymatic stochastic reacti…
Bayesian InferenceProofreading through spatial gradients
Key enzymatic processes in biology use the nonequilibrium error correction mechanism called kinetic proofreading to enhance their specificity. Kinetic proofreading typically requires several dedicated structural features…
SpecificityFree Energy of ATP hydrolysis manipulates the cellular calcium signals
In living cells, oscillation of the concentration of cytosolic Ca2+ is an important and pervasive signal for the intercellular and intracellular information conduction. To generate the oscillation, the hydrolysis of ATP …