Enzymatic Degradation toward Herbicides: The Case of the Sulfonylureas.

Commercial herbicides, particularly sulfonylureas, are used worldwide and pose a significant challenge to environmental sustainability. The efficient degradation of sulfonylurea herbicides is critical. SulE, an esterase isolated from the bacterial strain S113, shows degradation activity toward sulfonylurea herbicides.

BhrPETase catalyzed polyethylene terephthalate depolymerization: A quantum mechanics/molecular mechanics approach.

Polyethylene terephthalate (PET) is a widely used material in our daily life, particularly in areas such as packaging, fibers, and engineering plastics. However, PET waste can accumulate in the environment and pose a great threat to our ecosystem. Recently enzymatic conversion has emerged as an efficient and green strategy to address the PET crisis.

Regioselective enzymatic depolymerization of aromatic-aliphatic polyester revealed by computational modelling.

Poly(butylene adipate-co-terephthalate) (PBAT) is widely utilized in the production of food packaging and mulch films. Its extensive application has contributed significantly to global solid waste, posing numerous environmental challenges. Recently, enzymatic recycling has emerged as a promising eco-friendly solution for the management of plastic waste.

Novel polyurethane-degrading cutinase BaCut1 from Blastobotrys sp. G-9 with potential role in plastic bio-recycling.

Environmental pollution caused by plastic waste has become global problem that needs to be considered urgently. In the pursuit of a circular plastic economy, biodegradation provides an attractive strategy for managing plastic wastes, whereas effective plastic-degrading microbes and enzymes are required. In this study, we report that Blastobotrys sp.

Selective cascade activation of polycyclic aromatic hydrocarbons in human cells: Role of enzyme's intrinsic electric field.

Polycyclic aromatic hydrocarbons (PAHs) are major environmental organic pollutants. Some metabolites of PAHs show greater toxicity to humans while the others do not. It is highly important to decipher PAHs' regioselective activation mechanism and identify the major metabolites to accurately evaluate their public health risk.

Impacts of QM region sizes and conformation numbers on modelling enzyme reactions: a case study of polyethylene terephthalate hydrolase.

A quantum mechanics/molecular mechanics (QM/MM) approach is a broadly used tool in computational enzymology. Treating the QM region with a high-level DFT method is one of the important branches. Here, taking leaf-branch compost cutinase-catalyzed polyethylene terephthalate depolymerization as an example, the convergence behavior of energy barriers as well as key structural and charge features with respect to the size of the QM region (up to 1000 atoms) is systematically investigated.

Regioselective oxidation of heterocyclic aromatic hydrocarbons catalyzed by cytochrome P450: A case study of carbazole.

Recently there are increasing interests in accurately evaluating the health effects of heterocyclic PAHs. However, the activation mechanism and possible metabolites of heterocyclic PAHs catalyzed by human CYP1A1 is still elusive to a great extent. Here, leveraged to high level QM/MM calculations, the corresponding activation pathways of a representative heterocyclic PAHs, carbazole, were systematically explored.

Enantioselectivity and origin of enhanced efficiency in polyethylene terephthalate hydrolases catalyzed depolymerization.

Biotechnology is one of the most promising strategies to resolve the global crisis of plastic pollution. A clear understanding of the core enzyme mechanisms in the biotransformation process is critical for rational enzyme engineering and for practical, industrial-scale applications. Herein, we systematically examined and evidenced a largely unexplored piece in the depolymerization mechanism catalyzed by polyethylene terephthalate (PET) hydrolases: their enantioselectivity.

Computational biotransformation of polyethylene terephthalate by depolymerase: A QM/MM approach.

Despite increasing environmental concerns on ever-lasting Polyethylene Terephthalate (PET), its global production is continuously growing. Effective strategies that can completely remove PET from environment are urgently desired. Here biotransformation processes of PET by one of the most effective enzymes, leaf-branch compost cutinase (LCC), were systematically explored with Molecular Dynamics and Quantum Mechanics/Molecular Mechanics approaches.

Denitrification performance of Z03 immobilized by graphene oxide-modified polyvinyl-alcohol and sodium alginate gel beads at low temperature.

Improving the effect of microbial denitrification under low-temperature conditions has been a popular focus of research in recent years. In this study, graphene oxide (GO)-modified polyvinyl-alcohol (PVA) and sodium alginate (SA) (GO/PVA-SA) gel beads were used as a heterotrophic nitrification-aerobic denitrification (HN-AD) bacteria ( Z03) carrier to enhance nitrogen removal efficiency levels at low temperatures (6-8°C). The removal efficiency of and and the variations in concentrations of extracellular polymeric substances (EPS) under different GO doses (0.

Developing a healthcare dataset information resource (DIR) based on Semantic Web.

Background: The right dataset is essential to obtain the right insights in data science; therefore, it is important for data scientists to have a good understanding of the availability of relevant datasets as well as the content, structure, and existing analyses of these datasets. While a number of efforts are underway to integrate the large amount and variety of datasets, the lack of an information resource that focuses on specific needs of target users of datasets has existed as a problem for years. To address this gap, we have developed a Dataset Information Resource (DIR), using a user-oriented approach, which gathers relevant dataset knowledge for specific user types.