Understanding biological hydrogen transfer through the lens of temperature dependent kinetic isotope effects

JP Klinman, AR Offenbacher - Accounts of chemical research, 2018 - ACS Publications
Hydrogen atom transfer (HAT) is a salient feature of many enzymatic C–H cleavage
mechanisms. In systems where kinetic isolation of HAT is achieved, selective labeling of …

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

S Feng, Y Yue, M Zheng, Y Li, Q Zhang… - ACS Sustainable …, 2021 - ACS Publications
Polyethylene terephthalate (PET) has caused serious environmental concerns. Recent
studies show that a two-enzyme system in Ideonella sakaiensis is capable of degrading and …

Origins of enzyme catalysis: Experimental findings for C–H activation, new models, and their relevance to prevailing theoretical constructs

JP Klinman, AR Offenbacher, S Hu - Journal of the American …, 2017 - ACS Publications
The physical basis for enzymatic rate accelerations is a subject of great fundamental interest
and of direct relevance to areas that include the de novo design of green catalysts and the …

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

M Zheng, Y Li, W Dong, S Feng, Q Zhang… - Journal of Hazardous …, 2022 - Elsevier
Despite increasing environmental concerns on ever-lasting Polyethylene Terephthalate
(PET), its global production is continuously growing. Effective strategies that can completely …

Enhanced rigidification within a double mutant of soybean lipoxygenase provides experimental support for vibronically nonadiabatic proton-coupled electron transfer …

S Hu, AV Soudackov, S Hammes-Schiffer… - ACS catalysis, 2017 - ACS Publications
Soybean lipoxygenase (SLO) is a prototype for nonadiabatic hydrogen tunneling reactions
and, as such, has served as the subject of numerous theoretical studies. In this work, we …

Elucidating Proton-Coupled Electron Transfer Mechanisms of Metal Hydrides with Free Energy-and Pressure-Dependent Kinetics

T Liu, R Tyburski, S Wang… - Journal of the …, 2019 - ACS Publications
Proton-coupled electron transfer (PCET) was studied in a series of tungsten hydride
complexes with pendant pyridyl arms ([(PyCH2Cp) WH (CO) 3], PyCH2Cp …

A complete thermodynamic analysis of enzyme turnover links the free energy landscape to enzyme catalysis

HBL Jones, SA Wells, EJ Prentice, A Kwok… - The FEBS …, 2017 - Wiley Online Library
Our understanding of how enzymes work is coloured by static structure depictions where the
enzyme scaffold is presented as either immobile, or in equilibrium between well‐defined …

13C Electron Nuclear Double Resonance Spectroscopy-Guided Molecular Dynamics Computations Reveal the Structure of the Enzyme–Substrate Complex of an …

A Sharma, C Whittington, M Jabed, SG Hill… - Biochemistry, 2023 - ACS Publications
Lipoxygenase (LOX) enzymes produce important cell-signaling mediators, yet attempts to
capture and characterize LOX–substrate complexes by X-ray co-crystallography are …

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

M Zheng, Y Li, Q Zhang, W Wang - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
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 …

Synthetic Polymers To Promote Cooperative Cu Activity for O2 Activation: Poly vs Mono

S Thanneeru, N Milazzo, A Lopes, Z Wei… - Journal of the …, 2019 - ACS Publications
We report polymer-promoted cooperative catalysis of Cu for oxygen activation. A series of
random copolymers containing dipicolylamine as binding motifs are designed to coordinate …