Computational Studies of Natural Products
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: 31 March 2026 | Viewed by 1405
Special Issue Editor
Interests: computational NMR; natural compounds; stereochemical studies
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Computational studies in chemistry are rapidly developing in parallel with experimental structural scrutiny of natural products and organic molecules of biological origin. Using modern computational methods, it has now become possible to perform spectral assignments and to identify structural misassignments of complex organic compounds. Computational methods thus provide a high level of correlation between calculated and experimental physicochemical and spectral properties, revealing their power to perform structural identification and stereochemical analysis of demanding natural products.
Currently, a number of computational methods are widely used for the elucidation of natural products. Among these methods, besides those based on the Density Functional Theory employing a wide range of functionals combined with various specialized basis sets, there are also pure non-empirical methods such as MP2, SOPPA, SOPPA(CCSD), CCSD, CCSD(T), CCSDT, and more advanced approaches including those at the relativistic level. All computations are carried out while taking into account the requirement of the lowest possible computational demands, which drastically increase with the number of atomic orbitals in the molecule under study. For natural compounds, this is a crucial limitation, which generally precludes the use of the most advanced computational methods for their identification and stereochemical analysis.
This Special Issue aims to showcase cutting-edge developments computational or NMR studies of natural products, whether extracted from natural sources or synthesized in the laboratories. We look forward to receiving your submissions.
Prof. Dr. Leonid B. Krivdin
Guest Editor
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Keywords
- computational chemistry
- natural products
- structural elucidation
- Nuclear Magnetic Resonance (NMR)
- Density Functional Theory (DFT)
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