Modeling and Simulation of Enzymatic Catalysis Processes
A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Catalysis Enhanced Processes".
Deadline for manuscript submissions: closed (30 June 2021) | Viewed by 8588
Special Issue Editor
Interests: quantum chemistry and other computational chemistry methods applied to the study of chemical reactions; enzymatic catalysis; drug discovery
Special Issues, Collections and Topics 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
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Keywords
- computational enzymology
- QM/MM methods
- ONIOM
- cluster modelling
- quantum mechanics
- molecular dynamics
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