Concepedia

Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights

Fábio Luiz Paranhos Costa, Ana Carolina Ferreira de Albuquerque, Rodolfo G. Fiorot, Luciano M. Lião, Lucas H. Martorano, Gunar Vingre da Silva Mota, Alessandra L. Valverde, José Walkimar de M. Carneiro, Fernando Martins dos Santos

Organic Chemistry Frontiers · 2021 · 97 citations · 180 references

DOI

Concepts

Abstract

In this review, we focus in all aspects of NMR simulation of natural products, from the fundamentals to the new computational toolboxes available, combining advanced quantum chemical calculations with upstream data processing and machine learning.

References

180

Optimization by Simulated Annealing

Scott Kirkpatrick, C. D. Gelatt, M.P. Vecchi · Science · 1983 · 44.6K citations

, , +10

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

, , +17

Spectrometric identification of organic compounds

Robert M. Silverstein, G. Clayton Bassler · Journal of Chemical Education · 1962 · 14.3K citations

, , +12

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

Marcus D. Hanwell, Donald Curtis, David Lonie et al. · Journal of Cheminformatics · 2012 · 10.4K citations · Full text

, , +12

The Monte Carlo Method

N. Metropolis, Stanislaw M. Ulam · Journal of the American Statistical Association · 1949 · 6.1K citations

, , +12