Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
8.1
4.9
Journals
IJMS
Special Issues
Computational Studies of Reaction Mechanisms
ijms-logo
Submit to IJMS Review for IJMS Propose a Special Issue

Journal Menu

► Journal Menu

Journal Browser

► Journal Browser
share announcement

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: closed (31 August 2020) | Viewed by 7274

Special Issue Editor

Prof. Dr. Antonio Rescifina

E-Mail Website
Guest Editor
Department of Drug Sciences, University of Catania, 95125 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 Issues, Collections and Topics in MDPI journals

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.

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 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. 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.

Keywords

  • 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

Benefits of Publishing in a Special Issue

  • Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
  • Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
  • Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
  • External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
  • e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.

Further information on MDPI's Special Issue polices can be found here.

Published Papers (2 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

16 pages, 3380 KiB  
Article
Computational Insights on the Mechanism of the Chemiluminescence Reaction of New Group of Chemiluminogens—10-Methyl-9-thiophenoxycarbonylacridinium Cations
by Milena Pieńkos and Beata Zadykowicz
Int. J. Mol. Sci. 2020, 21(12), 4417; https://doi.org/10.3390/ijms21124417 - 21 Jun 2020
Cited by 5 | Viewed by 3338
Abstract
Immunodiagnostics, in which one of the promising procedures is the chemiluminescent labelling, is essential to facilitate the detection of infections in a human organism. One of the standards commonly used in luminometric assays is luminol, which characterized by low quantum yield in aqueous [...] Read more.
Immunodiagnostics, in which one of the promising procedures is the chemiluminescent labelling, is essential to facilitate the detection of infections in a human organism. One of the standards commonly used in luminometric assays is luminol, which characterized by low quantum yield in aqueous environments. Acridinium esters have better characteristics in this topic. Therefore, the search for new derivatives, especially those characterized by the higher quantum yield of chemiluminescence, is one of the aims of the research undertaken. Using the proposed mechanism of chemiluminescence, we examined the effect of replacing a single atom within a center of reaction on the efficient transformation of substrates into electronically excited products. The density functional theory (DFT) and time dependent (TD) DFT calculated thermodynamic and kinetic data concerning the chemiluminescence and competitive dark pathways suggests that some of the scrutinized derivatives have better characteristics than the chemiluminogens used so far. Synthesis of these candidates for efficient chemiluminogens, followed by studies of their chemiluminescent properties, and ultimately in chemiluminescent labelling, are further steps to confirm their potential applicability in immunodiagnostics. Full article
(This article belongs to the Special Issue Computational Studies of Reaction Mechanisms)
►▼ Show Figures

Graphical abstract

10 pages, 2885 KiB  
Article
Computational Mechanistic Insights on the NO Oxidation Reaction Catalyzed by Non-Heme Biomimetic Cr-N-Tetramethylated Cyclam Complexes
by Tiziana Marino, Maria Grazia Fortino, Nino Russo, Marirosa Toscano and Marta Erminia Alberto
Int. J. Mol. Sci. 2019, 20(16), 3955; https://doi.org/10.3390/ijms20163955 - 14 Aug 2019
Cited by 4 | Viewed by 2658
Abstract
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)
►▼ Show Figures

Graphical abstract

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-2
Back to TopTop