Modeling Interactions between Macrocyclic Cage Molecules and Substances of Chemical/Pharmacological Interest
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 July 2025 | Viewed by 1268
Special Issue Editor
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,
Formation of supramolecular complexes through host-guest interactions is one of the most efficient and widespread ways to deliver or activate a guest molecule by modulating its properties. Encapsulating compounds of practical/scientific interest (“guests”) by specific macrocyclic cavitands (“hosts”) has proven advantageous for many fields of science/industry such as pharmacy, food industry, cosmetics, chemical research, photochemistry and dye tuning. There is a rich diversity of guest species as they can be metals, gases, drugs, various organic and inorganic compounds. Among many host molecules, cucurbiturils, calixarenes, cyclodextrins and crown ethers, have enjoyed broad interest by both practitioners and researchers.
Modelling the host-guest interactions by computational methods (ab initio/DFT, molecular dynamics) is of particular interest as this approach allows for deciphering, at atomic level, of the major physico-chemical factors controlling the encapsulation process. Also, these have the power to predict the structure and properties of new supramolecular complexes thus guiding the practitioners in their quest for synthesising novel structures with desired characteristics.
In this special issue of Molecules we invite contributions employing computational/theoretical approaches that shed light on the intimate mechanism of the host-guest interactions and/or provide insights for engineering novel supramolecular structures with preprogrammed properties.
Prof. Dr. Todor Dudev
Guest Editor
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Keywords
- macrocyclic cage molecules
- cyclodextrins
- bambusurils
- calixarenes
- DFT/ab initio calculations
- molecular dynamics simulations
- drug delivery
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