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Exclusive Feature Papers on Molecular Structure, 2nd Edition

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Molecular Structure".

Deadline for manuscript submissions: 31 August 2025 | Viewed by 437

Special Issue Editor


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Guest Editor
Department of Chemistry and Chemical Engineering, Inha University, 100 Inha-ro, Michuhol-gu, Incheon 22212, Republic of Korea
Interests: computational chemistry; high-energy density material design; computer-aided materials; drug design
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

We are pleased to announce the new Special Issue entitled “Exclusive Feature Papers on Molecular Structure, 2nd Edition”. This is a collection of important high-quality papers (original research articles or comprehensive reviews) published in open access format by Editorial Board Members or prominent scholars invited by the Editorial Office and the Guest Editors. We aim to gather state-of-the-art or new cutting-edge developments that cover all kinds of topics in the molecular structure field through selected works, in the hope of making a great contribution to the community. We intend for this Special Issue to serve as a forum for disseminating excellent research findings, as well as sharing innovative ideas in the field.

Prof. Dr. Chan Kyung Kim
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. 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.

Keywords

  • molecular structure
  • chemical bonding
  • molecular clusters
  • molecular similarity
  • protein structure prediction
  • quantum chemistry
  • spectroscopy
  • molecular dynamics simulations

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Related Special Issue

Published Papers (1 paper)

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Research

24 pages, 5601 KiB  
Article
Binding Zinc and Oxo-Vanadium Insulin-Mimetic Complexes to Phosphatase Enzymes: Structure, Electronics and Implications
by Victor V. Volkov, Carole C. Perry and Riccardo Chelli
Molecules 2025, 30(7), 1469; https://doi.org/10.3390/molecules30071469 - 26 Mar 2025
Viewed by 284
Abstract
We explore the structural and electronic properties of representative insulin-mimetic oxovanadium and zinc complexes as computed in vacuum, in water clusters and upon binding to PTEN and PTP1B phosphatases. Albeit diverse, the enzymes’ active sites represent evolutionary variant choices of the same type [...] Read more.
We explore the structural and electronic properties of representative insulin-mimetic oxovanadium and zinc complexes as computed in vacuum, in water clusters and upon binding to PTEN and PTP1B phosphatases. Albeit diverse, the enzymes’ active sites represent evolutionary variant choices of the same type of biochemistry. Though different in respect to covalency and the orbital nature of bonding, theory predicts comparable ionic radii, bond lengths and square pyramidal coordination for the considered vanadyl and zinc systems when in an aqueous environment. Employing docking, DFT and quantum mechanics/molecular mechanics methods, we address possible polar interactions in the protein environments and compute infrared/Raman modes and optical electronic properties, which may be suitable for the structural analysis of the specific chemical moieties in binding studies. Accounting for how protein embedding may alter the electronic states of metal centres, we discuss artificial intelligence-assisted protein field engineering to assist biomedical and quantum information applications. Full article
(This article belongs to the Special Issue Exclusive Feature Papers on Molecular Structure, 2nd Edition)
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