IsPETase- and IsMHETase-Catalyzed Cascade Degradation Mechanism toward Polyethylene Terephthalate

Catalytic processing of plastic waste on the rise

(2021) Antonio J. Martín et al.   Chem

The Current State of Research on PET Hydrolyzing Enzymes Available for Biorecycling

(2021) Fusako Kawai   Catalysts

Engineered carbon supported single iron atom sites and iron clusters from Fe-rich Enteromorpha for Fenton-like reactions via nonradical pathways

(2021) Lijng Peng et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

QM/MM Study of the Enzymatic Biodegradation Mechanism of Polyethylene Terephthalate

(2021) Sergio Boneta et al.   Journal of Chemical Information and Modeling

Assessment of the PETase conformational changes induced by poly(ethylene terephthalate) binding

(2021) Clauber Henrique Souza Costa et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Metabolic activation mechanism of 2,2′,3,3′,6,6′-hexachlorobiphenyl (PCB136) by cytochrome P450 2B6: A QM/MM approach

(2021) Ledong Zhu et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Inhibited Nitric Oxide Production of Human Endothelial Nitric Oxide Synthase by Nitrated and Oxygenated Polycyclic Aromatic Hydrocarbons

(2020) Hao Wu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

P450-BM3-Catalyzed Sulfoxidation versus Hydroxylation: A Common or Two Different Catalytically Active Species?

(2020) Jian-bo Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences

(2020) Leighton O. Jones et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ecology of the plastisphere

(2020) Linda A. Amaral-Zettler et al.   NATURE REVIEWS MICROBIOLOGY

Molecular mechanism of the chitinolytic peroxygenase reaction

(2020) Bastien Bissaro et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Biosynthetic Mechanism of Lanosterol: A Completed Story

(2020) Hongjuan Diao et al.   ACS Catalysis

Decomposition of PET film by MHETase using Exo-PETase function

(2020) Hye-Young Sagong et al.   ACS Catalysis

Semirational Design of Fluoroacetate Dehalogenase RPA1163 for Kinetic Resolution of α-Fluorocarboxylic Acids on a Gram Scale

(2020) Hongxia Zhang et al.   ACS Catalysis

Enzymatic degradation of plant biomass and synthetic polymers

(2020) Chun-Chi Chen et al.   Nature Reviews Chemistry

An engineered PET depolymerase to break down and recycle plastic bottles

(2020) V. Tournier et al.   NATURE

Current state and perspectives related to the PET hydrolases available for biorecycling

(2020) Fusako Kawai et al.   ACS Sustainable Chemistry & Engineering

Cleavable comonomers enable degradable, recyclable thermoset plastics

(2020) Peyton Shieh et al.   NATURE

Differentially charged nanoplastics demonstrate distinct accumulation in Arabidopsis thaliana

(2020) Xiao-Dong Sun et al.   Nature Nanotechnology

Reaction Mechanism and Determinants for Efficient Catalysis by DszB, a Key Enzyme for Crude Oil Bio-desulfurization

(2020) João P. M. Sousa et al.   ACS Catalysis

Pentabromoethylbenzene Exposure Induces Transcriptome Aberration and Thyroid Dysfunction: In Vitro, in Silico, and in Vivo Investigations

(2020) Liping Lu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Characterization and engineering of a two-enzyme system for plastics depolymerization

(2020) Brandon C. Knott et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Polyethylene upcycling to long-chain alkylaromatics by tandem hydrogenolysis/aromatization

(2020) Fan Zhang et al.   SCIENCE

Possibilities and limitations of biotechnological plastic degradation and recycling

(2020) Ren Wei et al.   Nature Catalysis

Microwave-initiated catalytic deconstruction of plastic waste into hydrogen and high-value carbons

(2020) Xiangyu Jie et al.   Nature Catalysis

Comparative biochemistry of four polyester (PET) hydrolases

(2020) Jenny Arnling Bååth et al.   CHEMBIOCHEM

Rational Protein Engineering of Thermo-Stable PETase from Ideonella sakaiensis for Highly Efficient PET Degradation

(2019) Hyeoncheol Francis Son et al.   ACS Catalysis

Current knowledge on enzymatic PET degradation and its possible application to waste stream management and other fields

(2019) Fusako Kawai et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Development of Prediction Models on Base-Catalyzed Hydrolysis Kinetics of Phthalate Esters with Density Functional Theory Calculation

(2019) Tong Xu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Biodegradation of PET: Current Status and Application Aspects

(2019) Ikuo Taniguchi et al.   ACS Catalysis

Structure of the plastic-degrading Ideonella sakaiensis MHETase bound to a substrate

(2019) Gottfried J. Palm et al.   Nature Communications

Artificial cysteine-lipases with high activity and altered catalytic mechanism created by laboratory evolution

(2019) Yixin Cen et al.   Nature Communications

Oxidative Oligomerization of Phenolic Endocrine Disrupting Chemicals Mediated by Mn(III)-L Complexes and the Role of Phenoxyl Radicals in the Enhanced Removal: Experimental and Theoretical Studies

(2019) Xinghao Wang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Conformational fitting of a flexible oligomeric substrate does not explain the enzymatic PET degradation

(2019) Ren Wei et al.   Nature Communications

Plastics of the future? The impact of biodegradable polymers on the environment and on society

(2018) Tobias Haider et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Active Site Flexibility as a Hallmark for Efficient PET Degradation by I. sakaiensis PETase

(2018) Tobias Fecker et al.   BIOPHYSICAL JOURNAL

Molecular Mechanism of Alternative P450-Catalyzed Metabolism of Environmental Phenolic Endocrine-Disrupting Chemicals

(2018) Li Ji et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Thyroid Disruption by Bisphenol S Analogues via Thyroid Hormone Receptor β: in Vitro, in Vivo, and Molecular Dynamics Simulation Study

(2018) Liping Lu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Sustainable Polyester Elastomers from Lactones: Synthesis, Properties, and Enzymatic Hydrolyzability

(2018) Guilhem X. De Hoe et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Characterization and engineering of a plastic-degrading aromatic polyesterase

(2018) Harry P. Austin et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Influence of water and enzyme SpnF on the dynamics and energetics of the ambimodal [6+4]/[4+2] cycloaddition

(2018) Zhongyue Yang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Plastic waste associated with disease on coral reefs

(2018) Joleah B. Lamb et al.   SCIENCE

Toward dynamic structural biology: Two decades of single-molecule Förster resonance energy transfer

(2018) Eitan Lerner et al.   SCIENCE

Structural insight into molecular mechanism of poly(ethylene terephthalate) degradation

(2018) Seongjoon Joo et al.   Nature Communications

A Buried Water Molecule Influences Reactivity in α-Amylase on a Subnanosecond Time Scale

(2018) Diogo Santos-Martins et al.   ACS Catalysis

Mechanism of Sulfoxidation and C–S Bond Formation Involved in the Biosynthesis of Ergothioneine Catalyzed by Ergothioneine Synthase (EgtB)

(2018) Ge Tian et al.   ACS Catalysis

Enzymatic hydrolysis of PET: functional roles of three Ca2+ ions bound to a cutinase-like enzyme, Cut190*, and its engineering for improved activity

(2018) Masayuki Oda et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Biodegradation of synthetic polymers in soils: Tracking carbon into CO2and microbial biomass

(2018) Michael Thomas Zumstein et al.   Science Advances

Acceleration of Enzymatic Degradation of Poly(ethylene terephthalate) by Surface Coating with Anionic Surfactants

(2018) Makoto Furukawa et al.   ChemSusChem

Screening and Characterization of Novel Polyesterases from Environmental Metagenomes with High Hydrolytic Activity against Synthetic Polyesters

(2018) Mahbod Hajighasemi et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Composites from renewable and sustainable resources: Challenges and innovations

(2018) Amar K. Mohanty et al.   SCIENCE

How Many Conformations Need To Be Sampled To Obtain Converged QM/MM Energies? The Curse of Exponential Averaging

(2017) Ulf Ryde   Journal of Chemical Theory and Computation

The mechanism of the glycosylase reaction with hOGG1 base-excision repair enzyme: concerted effect of Lys249 and Asp268 during excision of 8-oxoguanine

(2017) Jakub Šebera et al.   NUCLEIC ACIDS RESEARCH

A redox-mediated Kemp eliminase

(2017) Aitao Li et al.   Nature Communications

Structural insight into catalytic mechanism of PET hydrolase

(2017) Xu Han et al.   Nature Communications

Production, use, and fate of all plastics ever made

(2017) Roland Geyer et al.   Science Advances

Hydrostatic Pressure Studies Distinguish Global from Local Protein Motions in C−H Activation by Soybean Lipoxygenase-1

(2016) Shenshen Hu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Engineered bacterial polyester hydrolases efficiently degrade polyethylene terephthalate due to relieved product inhibition

(2016) Ren Wei et al.   BIOTECHNOLOGY AND BIOENGINEERING

How do Enzymes Utilize Reactive OH Radicals? Lessons from Nonheme HppE and Fenton Systems

(2016) Binju Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Sustainable polymers from renewable resources

(2016) Yunqing Zhu et al.   NATURE

A bacterium that degrades and assimilates poly(ethylene terephthalate)

(2016) Shosuke Yoshida et al.   SCIENCE

Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

(2016) Sérgio Filipe Sousa et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Plastic waste inputs from land into the ocean

(2015) J. R. Jambeck et al.   SCIENCE

A QM/MM study of the catalytic mechanism of succinic semialdehyde dehydrogenase from Synechococcus sp. PCC 7002 and Salmonella typhimurium

(2015) Jing Zhang et al.   RSC Advances

Crystal Structure and Thermodynamic and Kinetic Stability of Metagenome-Derived LC-Cutinase

(2014) Sintawee Sulaiman et al.   BIOCHEMISTRY

Averaging Techniques for Reaction Barriers in QM/MM Simulations

(2014) April M. Cooper et al.   CHEMPHYSCHEM

Assigning the EPR Fine Structure Parameters of the Mn(II) Centers in Bacillus subtilis Oxalate Decarboxylase by Site-Directed Mutagenesis and DFT/MM Calculations

(2014) Pablo Campomanes et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Distortion/Interaction Analysis Reveals the Origins of Selectivities in Iridium-Catalyzed C–H Borylation of Substituted Arenes and 5-Membered Heterocycles

(2014) Aaron G. Green et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Plastic debris in the open ocean

(2014) A. Cozar et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Life in the “Plastisphere”: Microbial Communities on Plastic Marine Debris

(2013) Erik R. Zettler et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

ChemShell-a modular software package for QM/MM simulations

(2013) Sebastian Metz et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

SwissParam: A fast force field generation tool for small organic molecules

(2011) Vincent Zoete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Cutinase-Catalyzed Hydrolysis of Poly(ethylene terephthalate)

(2009) Åsa M. Ronkvist et al.   MACROMOLECULES

On the relationship between folding and chemical landscapes in enzyme catalysis

(2008) M. Roca et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals

(2008) Yan Zhao et al.   THEORETICAL CHEMISTRY ACCOUNTS