Natural product research aims to characterize specialized metabolites from various living
organisms and assess their biological properties from either a chemical ecology or drug …

Calculation of solution‐state NMR parameters, including chemical shift values and scalar
coupling constants, is often a crucial step for unambiguous structure assignment. Data …

The application of quantum chemical, automatic multilevel modeling workflows for the
determination of thermodynamic (eg, conformation equilibria, partition coefficients, p K a …

Abstract The Natural Products Magnetic Resonance Database (NP-MRD) is a
comprehensive, freely available electronic resource for the deposition, distribution …

A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …

In the early 2000s, the first articles regarding the calculation of NMR parameters for natural
products appeared in the literature. Since then, modelling 1H and 13C chemical shifts and …

Periodontitis, a prevalent chronic inflammatory disease, poses significant challenges for
effective treatment due to its complex etiology involving specific bacteria and the …

An accurate prediction of NMR chemical shifts at affordable computational cost is very
important for different types of structural assignments in experimental studies. Density …

High-throughput, comprehensive, and confident identifications of metabolites and other
chemicals in biological and environmental samples will revolutionize our understanding of …

Comprehensive and unambiguous identification of small molecules in complex samples will
revolutionize our understanding of the role of metabolites in biological systems. Existing and …