Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: New insights
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 …
products appeared in the literature. Since then, modelling 1H and 13C chemical shifts and …
Harnessing the properties of natural products
Natural products (NPs) have been used as traditional medicines since antiquity. With more
than 1060 estimated compounds with molecular weights less than 500 Da representing …
than 1060 estimated compounds with molecular weights less than 500 Da representing …
Pauli Exclusion by n→ π* Interactions: Implications for Paleobiology
Proteins have evolved to function in an aqueous environment. Collagen, which provides the
bodily scaffold for animals, has a special need to retain its integrity. This need was …
bodily scaffold for animals, has a special need to retain its integrity. This need was …
Combined NMR Spectroscopy and Quantum-Chemical Calculations in Fluorescent 1, 2, 3-Triazole-4-carboxylic Acids Fine Structures Analysis
The peculiarities of the optical properties of 2-aryl-1, 2, 3-triazole acids and their sodium
salts were investigated in different solvents (1, 4-dioxane, dimethyl sulfoxide DMSO …
salts were investigated in different solvents (1, 4-dioxane, dimethyl sulfoxide DMSO …
First trans-eunicellane terpene synthase in bacteria
Terpenoids are the largest family of natural products, but prokaryotes are vastly
underrepresented in this chemical space. However, genomics supports vast untapped …
underrepresented in this chemical space. However, genomics supports vast untapped …
Prediction of 19F NMR Chemical Shifts for Fluorinated Aromatic Compounds
C Saunders, MB Khaled, JD Weaver III… - The Journal of organic …, 2018 - ACS Publications
Scaling factors are reported for use in predicting 19F NMR chemical shifts for fluorinated
(hetero) aromatic compounds with relatively low levels of theory. Our recommended scaling …
(hetero) aromatic compounds with relatively low levels of theory. Our recommended scaling …
Are we still chasing molecules that were never there? The role of quantum chemical simulations of NMR parameters in structural reassignment of natural products
ACF de Albuquerque, LH Martorano… - Frontiers in Natural …, 2024 - frontiersin.org
Covering: 2019 to 2023. Even with the advent of modern and complementary spectroscopy
techniques, comprehensive characterization of natural product continues to represent an …
techniques, comprehensive characterization of natural product continues to represent an …
Unraveling the helianane family: A complementary quantum mechanical study
LH Martorano, AL Valverde, CMR Ribeiro… - New Journal of …, 2020 - pubs.rsc.org
The skeleton of the helianane's family is an unsolved controversial topic. Recent synthetic
studies and 13C NMR structural analysis have demanded for an amendment of helianane to …
studies and 13C NMR structural analysis have demanded for an amendment of helianane to …
Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─ Glycothiohexide α and Nocathiacin I
Noncovalent interactions involving sulfur atoms play essential roles in protein structure and
function by significantly contributing to protein stability, folding, and biological activity. Sulfur …
function by significantly contributing to protein stability, folding, and biological activity. Sulfur …
The Synergy between Nuclear Magnetic Resonance and Density Functional Theory Calculations
PE Hansen - Molecules, 2024 - mdpi.com
This paper deals with the synergy between Nuclear Magnetic Resonance (NMR)
spectroscopic investigations and DFT calculations, mainly of NMR parameters. Both the …
spectroscopic investigations and DFT calculations, mainly of NMR parameters. Both the …