Macrocyclic Molecules: Unveiling Structure, Function, and Theory
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Cross-Field Chemistry".
Deadline for manuscript submissions: 31 August 2026 | Viewed by 1
Special Issue Editors
Interests: computational chemistry/biochemistry/biophysics; molecular modeling; metals in biology and medicine
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Supramolecular host–guest chemistry, centered on macrocyclic molecules such as cucurbiturils, calixarenes, cyclodextrins, and crown ethers, offers a versatile strategy for modulating the properties and functions of guest species—from metal ions and gases to pharmaceuticals and organic compounds. The encapsulation of guests within macrocyclic cavitands has enabled advances in numerous fields, including pharmaceutics, materials science, cosmetics, and environmental chemistry.
A deep understanding of the structure and underlying interactions of these complexes is essential for designing systems with preprogrammed functions. This Special Issue invites contributions that employ theoretical, computational, and experimental approaches to unravel the structure–function relationships in macrocyclic host–guest systems.
Prof. Dr. Todor Dudev
Guest Editor
Dr. Stiliana M. Pereva
Guest Editor Assistant
Manuscript Submission Information
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Keywords
- macrocyclic molecules
- cyclodextrins
- bambusurils
- calixarenes
- DFT/ab initio calculations
- molecular dynamics simulations
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