Quantum chemical studies of mechanisms for metalloenzymes

MRA Blomberg, T Borowski, F Himo, RZ Liao… - Chemical …, 2014 - ACS Publications
Two decades ago, theoretical model calculations played a truly minor role in understanding
mechanisms of redox-active metalloenzymes. The methods available to treat transition …

[HTML][HTML] Compound-specific isotope analysis (CSIA) of micropollutants in the environment—current developments and future challenges

M Elsner, G Imfeld - Current opinion in biotechnology, 2016 - Elsevier
Highlights•CSIA bears great potential to evaluate micropollutant degradation in the
environment.•We review analytical challenges for CSIA of low concentration, polar …

Active site hydrophobicity and the convergent evolution of paraoxonase activity in structurally divergent enzymes: the case of serum paraoxonase 1

D Blaha-Nelson, DM Kruger, K Szeler… - Journal of the …, 2017 - ACS Publications
Serum paraoxonase 1 (PON1) is a native lactonase capable of promiscuously hydrolyzing a
broad range of substrates, including organophosphates, esters, and carbonates …

Nucleophilic substitution at phosphorus: stereochemistry and mechanisms

OI Kolodiazhnyi, A Kolodiazhna - Tetrahedron: Asymmetry, 2017 - Elsevier
This review is devoted to the stereochemistry of nucleophilic substitution reactions at
phosphorus. The study of the reactions of phosphoryl group transfer is important for …

[HTML][HTML] Promiscuity and electrostatic flexibility in the alkaline phosphatase superfamily

A Pabis, SCL Kamerlin - Current opinion in structural biology, 2016 - Elsevier
Highlights•Enzyme promiscuity is widespread and important for the evolution of enzyme
function.•Alkaline phosphatases (APs) are a model system for understanding enzyme …

Computational enzymology and organophosphorus degrading enzymes: promising approaches toward remediation technologies of warfare agents and pesticides

T C. Ramalho, A A. de Castro, D R. Silva… - Current Medicinal …, 2016 - benthamdirect.com
The re-emergence of chemical weapons as a global threat in hands of terrorist groups,
together with an increasing number of pesticides intoxications and environmental …

Molecular Basis of the Substrate Specificity of Phosphotriesterase from Pseudomonas diminuta: A Combined QM/MM MD and Electron Density Study

TI Mulashkina, AM Kulakova… - Journal of Chemical …, 2024 - ACS Publications
The occurrence of organophosphorus compounds, pesticides, and flame-retardants in
wastes is an emerging ecological problem. Bacterial phosphotriesterases are capable of …

Modeling catalytic promiscuity in the alkaline phosphatase superfamily

F Duarte, BA Amrein, SCL Kamerlin - Physical Chemistry Chemical …, 2013 - pubs.rsc.org
In recent years, it has become increasingly clear that promiscuity plays a key role in the
evolution of new enzyme function. This finding has helped to elucidate fundamental aspects …

Promiscuity in the enzymatic catalysis of phosphate and sulfate transfer

A Pabis, F Duarte, SCL Kamerlin - Biochemistry, 2016 - ACS Publications
The enzymes that facilitate phosphate and sulfate hydrolysis are among the most proficient
natural catalysts known to date. Interestingly, a large number of these enzymes are …

Probing the mechanisms for the selectivity and promiscuity of methyl parathion hydrolase

M Purg, A Pabis, F Baier, N Tokuriki… - … of the Royal …, 2016 - royalsocietypublishing.org
Diverse organophosphate hydrolases have convergently evolved the ability to hydrolyse
man-made organophosphates. Thus, these enzymes are attractive model systems for …