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Special Issue "Computational Studies of Reaction Mechanisms"

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".

Deadline for manuscript submissions: 31 December 2019.

Special Issue Editor

Guest Editor
Prof. Dr. Antonio Rescifina Website E-Mail
Department of Drug Sciences, University of Catania, Catania, Italy
Interests: organic synthesis; computational chemistry; computer aided drug design; molecular modeling; computational studies of reaction mechanisms; molecular docking; QSAR; 1,3-Dipolar cycloadditions

Special Issue Information

Dear Colleagues,

Increasingly, from drug design to understanding reaction mechanisms and the simulation of complex systems, computational techniques have become an important part of academia and research, often helping to “resolve and understand” the intricate aspects of life. Explaining the mechanism of complex reactions and following reactions atom-by-atom are some of the great challenges of contemporary organic chemistry. On the other hand, the QM/MM approach can allow scientists to follow reaction events in the biological world and understand how the fascinating enzyme catalysis works systematically, step-by-step.

This Special Issue will cover a selection of research application and current review articles in the field of computational techniques, and aims to attract research work that reflects the state-of-the-art in computational modeling applied to reaction mechanisms, from in-solution organic reactions to catalysis and biocatalysts.

Prof. Dr. Antonio Rescifina
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 papers will be 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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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.


  • computational chemistry
  • reaction mechanisms
  • quantum mechanics (QM) methods
  • molecular dynamics (MD) simulations
  • quantum mechanics/molecular mechanics (QM/MM) approaches
  • enzymes
  • catalysis
  • biocatalysts
  • organic reaction pathways

Published Papers (1 paper)

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Open AccessArticle
Computational Mechanistic Insights on the NO Oxidation Reaction Catalyzed by Non-Heme Biomimetic Cr-N-Tetramethylated Cyclam Complexes
Int. J. Mol. Sci. 2019, 20(16), 3955; https://doi.org/10.3390/ijms20163955 - 14 Aug 2019
The conversion reaction of NO to NO3 ion catalyzed by the end-on [Cr(III)(n-TMC)(O2)(Cl)]+ superoxo and side-on [Cr(IV)(n-TMC)(O2)(Cl)]+ peroxo non-heme complexes (n = 12, 13, 14 and 15), which are biomimetic systems of nitric oxide [...] Read more.
The conversion reaction of NO to NO3 ion catalyzed by the end-on [Cr(III)(n-TMC)(O2)(Cl)]+ superoxo and side-on [Cr(IV)(n-TMC)(O2)(Cl)]+ peroxo non-heme complexes (n = 12, 13, 14 and 15), which are biomimetic systems of nitric oxide dioxygenases (NODs), has been explored using a computational protocol in the framework of density functional theory. Results show that the potential energy profiles for the studied reactions lie above the reagent energies, regardless of the used catalyst. Both the O-O bond breaking in the biomimetics and the NO3 ion formation require low energy barriers suggesting an efficient catalytic power of the studied systems. The rate-determining step depends on ligand size. Full article
(This article belongs to the Special Issue Computational Studies of Reaction Mechanisms)
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