Molecular Spectroscopy and Computations of Solvation Phenomena of Bioorganic Molecules: New Insights and Applications
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Bioorganic Chemistry".
Deadline for manuscript submissions: 30 September 2025 | Viewed by 11
Special Issue Editors
Interests: nuclear magnetic shielding tensor; GIAO NMR; indirect spin-spin coupling constants; ZPV corrections to nuclear magnetic shielding; temperature correction (TC); solvent effect; relativistic corrections (RC); bioactive compounds; natural products
Special Issues, Collections and Topics in MDPI journals
Interests: bioorganic chemistry; natural product chemistry; NMR spectroscopy; structural biology; food chemistry
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The structure and dynamics of ionic solvation are some of the most attractive subjects in chemistry, and numerous studies have been published since 1930s. Thus, a fairly large number of monographs summarizing results of various scattering and spectroscopic methods and quantum chemical calculations have been published. On the contrary, solvation phenomena of bioorganic compounds have received less attention, although they are of fundamental importance in a variety of chemical, physical, and biological processes. X-ray crystallography can provide high-resolution structural data of bioorganic molecules; however, the static structures obtained and the limited number of solvent molecules from crystalline samples do not provide sufficiently accurate descriptions of solvent binding and dynamics. Thus, several spectroscopic and quantum chemical methods have been published in the last few decades to investigate the role of solvents:
- In structural and conformational analysis;
- In diastereo- and enantioselective reactions;
- In the improvement of stereoselectivity, which could be of importance in structure–activity relationships;
- In bioorganic catalysis.
Several of the above advancements are summarized in the classical book of Reichart and Welton (Solvents and Solvent Effects in Organic Chemistry, John Wiley and Sons (2011)). Nevertheless, there is a need for source material describing important spectroscopic and computational developments and applications in bioorganic solvation phenomena over the last 15 years. The present Special Issue “Molecular Spectroscopy and Computations of Solvation Phenomena of Bioorganic Molecules: New Insights and Applications” aims to underscore the recent advances of solvation phenomena in determining critical structural, thermodynamic, and dynamic properties of bioorganic molecules not only for specialists but also for neophytes in this exciting field.
Prof. Dr. Teobald Kupka
Prof. Dr. Ioannis P. Gerothanassis
Guest Editors
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Keywords
- bioorganic molecules
- solvation phenomena
- spectroscopic methods
- quantum chemical methods
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