Navigating the landscape of enzyme design: from molecular simulations to machine learning
J Zhou, M Huang - Chemical Society Reviews, 2024 - pubs.rsc.org
Global environmental issues and sustainable development call for new technologies for fine
chemical synthesis and waste valorization. Biocatalysis has attracted great attention as the …
chemical synthesis and waste valorization. Biocatalysis has attracted great attention as the …
Molecular basis for DarT ADP-ribosylation of a DNA base
ADP-ribosyltransferases use NAD+ to catalyse substrate ADP-ribosylation, and thereby
regulate cellular pathways or contribute to toxin-mediated pathogenicity of bacteria …
regulate cellular pathways or contribute to toxin-mediated pathogenicity of bacteria …
New trends in the biocatalytic production of nucleosidic active pharmaceutical ingredients using 2′-deoxyribosyltransferases
Nowadays, pharmaceutical industry demands competitive and eco-friendly processes for
active pharmaceutical ingredients (APIs) manufacturing. In this context, enzyme and whole …
active pharmaceutical ingredients (APIs) manufacturing. In this context, enzyme and whole …
Snapshots of the reaction coordinate of a thermophilic 2′-deoxyribonucleoside/ribonucleoside transferase
P Tang, CJ Harding, AL Dickson, RG da Silva… - ACS …, 2024 - ACS Publications
Nucleosides are ubiquitous to life and are required for the synthesis of DNA, RNA, and other
molecules crucial for cell survival. Despite the notoriously difficult organic synthesis of …
molecules crucial for cell survival. Despite the notoriously difficult organic synthesis of …
Immobilized enzyme reactors based on nucleoside phosphorylases and 2′-deoxyribosyltransferase for the in-flow synthesis of pharmaceutically relevant nucleoside …
F Rinaldi, J Fernández-Lucas, D de La Fuente… - Bioresource …, 2020 - Elsevier
In this work, a mono-and a bi-enzymatic analytical immobilized enzyme reactors (IMERs)
were developed as prototypes for biosynthetic purposes and their performances in the in …
were developed as prototypes for biosynthetic purposes and their performances in the in …
[HTML][HTML] Novel Directed Enzyme Prodrug Therapy for Cancer Treatment Based on 2′-Deoxyribosyltransferase-Conjugated Magnetic Nanoparticles
Directed enzyme prodrug therapy (DEPT) strategies show promise in mitigating
chemotherapy side effects during cancer treatment. Among these, the use of immobilized …
chemotherapy side effects during cancer treatment. Among these, the use of immobilized …
Rational design of a thermostable 2′-deoxyribosyltransferase for nelarabine production by prediction of disulfide bond engineering sites
One of the major drawbacks of the industrial implementation of enzymatic processes is the
low operational stability of the enzymes under tough industrial conditions. In this respect, the …
low operational stability of the enzymes under tough industrial conditions. In this respect, the …
Computational evidence of glycosyl cations
Glycosyl cations are key intermediates in the glycosylation reactions taking place through a
SN1-type mechanism. To obtain a reliable description of the glycosylation reaction …
SN1-type mechanism. To obtain a reliable description of the glycosylation reaction …
Prediction of enzyme catalysis by computing reaction energy barriers via steered QM/MM molecular dynamics simulations and machine learning
D Platero-Rochart, T Krivobokova… - Journal of Chemical …, 2023 - ACS Publications
The prediction of enzyme activity is one of the main challenges in catalysis. With computer-
aided methods, it is possible to simulate the reaction mechanism at the atomic level …
aided methods, it is possible to simulate the reaction mechanism at the atomic level …
Biocatalytic Synthesis of Ribonucleoside Analogues Using Nucleoside Transglycosylase-2
GA Burley, A Taladriz-Sender, A Salihovic… - Chemical …, 2025 - pubs.rsc.org
2ʹ-Ribonucleosides are essential building blocks used extensively in antiviral and
oligonucleotide therapeutics. A major challenge in the further development of nucleoside …
oligonucleotide therapeutics. A major challenge in the further development of nucleoside …