Special Issue "Modeling and Simulation of Enzymatic Catalysis Processes"

A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Chemical Systems".

Deadline for manuscript submissions: 31 December 2020.

Special Issue Editor

Dr. Sérgio Filipe Sousa
Guest Editor
UCIBIO/REQUIMTE, BioSIM-Departamento de Biomedicina, Faculdade de Medicina da Universidade do Porto, 4200-319 Porto, Portugal
Interests: quantum chemistry and other computational chemistry methods applied to the study of chemical reactions; enzymatic catalysis; drug discovery
Special Issues and Collections in MDPI journals

Special Issue Information

Dear Colleagues,

Enzymes play a central role in life, catalyzing many chemical and biological processes occurring in nature. Understanding how enzymes catalyze their reactions is essential, both from fundamental and practical perspectives, with application in a variety of areas, from more basic research that aims to understand how different events occur in the cell, to the development of new treatments for important diseases, and even in industrial biocatalytic applications.  

Computational methods can be used to simulate and model different enzymatic reactions, circumventing some of the limitations of the experimental methodologies typically used, and providing an alternative strategy to complement the information obtained from these methods. Computational modelling of these processes can provide a comparative analysis of different mechanistic proposals, helping researchers to discard mechanistic proposals and propose new ones. This modelling can enable the determination of the transition state structures and a detailed understanding of the amino acid residues more involved in the enzymatic reactions, providing important clues that can later be used in rational drug discovery and rational enzyme engineering.  

This Special Issue focuses on the application of computational methods for modeling and simulating enzymatic reaction mechanisms, including methodological developments and computational studies addressing the activity of specific enzymes.

Dr. Sérgio Filipe Sousa
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. Processes is an international peer-reviewed open access monthly 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 1500 CHF (Swiss Francs). Please note that for papers submitted after 31 December 2020 an APC of 2000 CHF applies. 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 enzymology
  • QM/MM methods
  • cluster modelling
  • quantum mechanics
  • molecular dynamics

Published Papers

This special issue is now open for submission.
Back to TopTop