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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 October 2024 | Viewed by 52

Special Issue Editor

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Guest Editor
Faculty of Chemistry and Pharmacy, Sofia University “St. Kliment Ohridski”, 1164 Sofia, Bulgaria
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

Manuscript Submission Information

Manuscripts should be submitted online at 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. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). 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.


  • macrocyclic cage molecules
  • cyclodextrins
  • bambusurils
  • calixarenes
  • DFT/ab initio calculations
  • molecular dynamics simulations
  • drug delivery

Published Papers

This special issue is now open for submission.
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