Computational design of enzymes for biotechnological applications

J Planas-Iglesias, SM Marques, GP Pinto, M Musil… - Biotechnology …, 2021 - Elsevier
Enzymes are the natural catalysts that execute biochemical reactions upholding life. Their
natural effectiveness has been fine-tuned as a result of millions of years of natural evolution …

Recent progress of glycopolymer synthesis for biomedical applications

I Pramudya, H Chung - Biomaterials science, 2019 - pubs.rsc.org
Glycopolymers are an important class of biomaterials which include carbohydrate moieties
in their polymer structure. In addition to biological research on the interactions of …

Distinct chemical factors in hydrolytic reactions catalyzed by metalloenzymes and metal complexes

LF Serafim, VM Jayasinghe-Arachchige… - Chemical …, 2023 - pubs.rsc.org
The selective hydrolysis of the extremely stable phosphoester, peptide and ester bonds of
molecules by bio-inspired metal-based catalysts (metallohydrolases) is required in a wide …

The Impact of DFT functional, cluster model size, and implicit solvation on the structural description of single-metal-mediated DNA phosphodiester bond cleavage: the …

R Kaur, DJ Nikkel, MM Aboelnga… - The Journal of Physical …, 2022 - ACS Publications
Phosphodiester bond hydrolysis in nucleic acids is a ubiquitous reaction that can be
facilitated by enzymes called nucleases, which often use metal ions to achieve catalytic …

Effect of chemically distinct substrates on the mechanism and reactivity of a highly promiscuous metallohydrolase

G Sharma, VM Jayasinghe-Arachchige, Q Hu… - ACS …, 2020 - ACS Publications
In this DFT study, the substrate promiscuity of the binuclear [Fe (II)-Zn (II)] core containing
glycerophosphodiesterase (GpdQ) from Enterobacter aerogenes has been investigated …

Elucidation of the catalytic mechanism of a single-metal dependent homing endonuclease using QM and QM/MM approaches: the case study of I-Ppo I

R Kaur, A Frederickson, SD Wetmore - Physical Chemistry Chemical …, 2024 - pubs.rsc.org
Homing endonucleases (HEs) are highly specific DNA cleaving enzymes, with I-PpoI having
been suggested to use a single metal to accelerate phosphodiester bond cleavage …

Effective cleavage of phosphodiester promoted by the zinc (II) and copper (II) inclusion complexes of β-cyclodextrin

YH Zhou, LQ Chen, J Tao, JL Shen, DY Gong… - Journal of Inorganic …, 2016 - Elsevier
To construct the model of metallohydrolase, two inclusion complexes [MLCl 2 (β-CD)](1, M=
Zn (II); 2, M= Cu (II); L= N, N′-bis (2-pyridylmethyl) amantadine; β-CD= β-cyclodextrin) were …

Investigating coordination flexibility of glycerophosphodiesterase (GpdQ) through interactions with mono-, di-, and triphosphoester (NPP, BNPP, GPE, and paraoxon) …

G Sharma, Q Hu, VM Jayasinghe-Arachchige… - Physical Chemistry …, 2019 - pubs.rsc.org
In this study, interactions of the catalytically active binuclear form of
glycerophosphodiesterase (GpdQ) with four chemically diverse substrates, ie NPP (a …

QM/MM study of the mechanism of reduction of 3-hydroxy-3-methylglutaryl coenzyme A catalyzed by human HMG-CoA reductase

EF Oliveira, NM Cerqueira, MJ Ramos… - Catalysis Science & …, 2016 - pubs.rsc.org
Detailing with atomistic resolution the reaction mechanism of human HMG-CoA reductase
(HMG-CoA-R) might provide valuable insights for the development of new cholesterol …

A triple alkoxo bridged dinuclear cobalt (III) complex mimicking phosphatase and showing ability to degrade organic dye contaminants by photocatalysis

K Ghosh, K Harms, A Franconetti, A Frontera… - Journal of …, 2019 - Elsevier
A dinuclear cobalt (III) complex,[(N 3) L 1 Co III L 2 Co III L 1](1), has been synthesized and
characterized {H 2 L 1= 2-((1-hydroxybutan-2-ylimino) methyl)-4-bromophenol and HL 2= 2 …