Updated ATLAS of Biochemistry with New Metabolites and Improved Enzyme Prediction Power
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The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...
ROYAL SOC CHEMISTRY2022
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Thousands of biochemical reactions with characterized activities are “orphan,” meaning they cannot be assigned to a specific enzyme, leaving gaps in metabolic pathways. Novel reactions predicted by pathway-generation tools also lack associated sequences, l ...
Recent advances in synthetic biochemistry have resulted in a wealth of de novo hypothetical enzymatic reactions that are not matched to protein-encoding genes, deeming them “orphan”. Nearly half of known metabolic enzymes are also orphan, leaving important ...
The development of a sequential copper-catalyzed oxy-alkynylation/intramolecular [4+2] cycloaddition of allenes and arenes was investigated at first. This one-pot protocol allowed the construction of complex polycylic architectures with high efficiency fro ...
Background Coercion in psychiatry is a controversial issue. Identifying its predictors and their interaction using traditional statistical methods is difficult, given the large number of variables involved. The purpose of this study was to use machine-lear ...
Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...
Interfaces are ubiquitous in Nature. Among them, soft interfaces are essential constituents of biological tissues. Indeed, many electrochemical reactions and phenomena take place at these interfaces. In this respect, ITIES are an interesting model to study ...
Living organisms can catalyze many thousands of biochemical reactions that they use to convert energy and matter, which provides them with the essentials for life. The sum of these chemical reactions happening in an organism is called metabo-lism. Understa ...
a-Amino ketones and 1,2-amino alcohols are important structural motifs in organic chemistry, that
can be observed in natural products, pharmaceutically and bioactive compounds. For these reasons,
they constitute privileged targets for the development of ne ...
The thesis describes a simple approach for N-formylation of amines with CO2 and hydrosilane reducing agents, the use of organic salts as N-formylation catalysts, their physical properties required for high catalytic activity and their role in the catalytic ...