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Special Issue "Computational Enzymology: Understanding the Properties, Dynamics, and Reactivity of Enzymes"

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 2019

Special Issue Editor

Guest Editor
Dr. James W. Gauld

Department of Chemistry and Biochemistry, University of Windsor, Windsor, Ontario N9B 3P4, Canada
Website | E-Mail
Interests: computational chemistry; quantum mechanics/molecular mechanics; molecular dynamics; docking; catalysis; enzymology; thermochemistry; reaction mechanisms; sulfur biochemistry

Special Issue Information

Dear Colleagues,

Enzymes are essential to a vast array of physiological processes critical to the proper functioning and sustainability of cells and organisms. As a result, acomplete understanding of the properties and chemistry of enzymes has long been a goal of researchers. In addition, however, such investigations have the potential to provide: (i) new insights into the underlying fundamental chemical principles involved; (ii) health and medical benefits through elucidating the chemical basis of diseases or therapeutic drug development; as well as (iii) industrially-relevant breakthroughs (e.g., new catalysts).Ongoing developments of new and more powerful computational methods has made computational enzymology an essential tool in our efforts to obtain a complete understanding of enzymes. It can now reliably and accurately model and predict properties and reactions from the atomic to the macroscopic level, at or beyond the limits of experiment. This Special Issue aims to highlight and showcase the ways in which computational enzymology can be applied and used to answer important (bio)chemical questions and challenges.

Dr. James W. Gauld
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. 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 1800 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.


  • Catalysis
  • Mechanism
  • Inhibition
  • Regulation
  • Thermochemistry
  • QM/MM
  • Molecular Dynamics
  • QM-Cluster

Published Papers

This special issue is now open for submission, see below for planned papers.

Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Name: Dr. Cristiane R. Guzzo

Affiliation: Universidade de Sao Paulo - USP, Sao Paulo, Brazil

Tentative title: The World of Di-nucleotides in Bacterial Behavior


Name: Dr. Ronny Martínez

Affiliation: Departamento de Ingeniería en Alimento, Instituto de Investigación Multidisciplinaria en Ciencia y Tecnología, Universidad de La Serena, Casilla 554, La Serena, 1720010, Chile

Tentative title: Computational Analysis of Recently Developed Enzyme Mutants with Modified Substrate Specificity


Name: Dr. Bing Fang

Affiliation: China Agricultural University, Beijing, China 

Tentative title: The Inhibitory Effect of Chlorpyrifos and Its Metabolite (3,5,6-trichloro-2-pyridinol) in the Paracrine Function of Sertoli Cells: Experimental and Computational Studies

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