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 61
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
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- computational chemistry
- natural products
- structural elucidation
- Nuclear Magnetic Resonance (NMR)
- Density Functional Theory (DFT)
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.
Further information on MDPI's Special Issue policies can be found here.
