Research Topic

Challenges in Computational Enzymology

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Living organisms utilize enzymes to accelerate and control chemical reactions, making them compatible with life. The attraction of these biological catalysts lies not only in their extraordinary efficiency, but also in their selectivity and their capability of working at mild conditions of temperature and ...

Living organisms utilize enzymes to accelerate and control chemical reactions, making them compatible with life. The attraction of these biological catalysts lies not only in their extraordinary efficiency, but also in their selectivity and their capability of working at mild conditions of temperature and pressure. Because of their involvement in fundamental biological processes, enzymes are common targets for the development of drug molecules in pharmaceutical industry. In addition, enzymes are today increasingly employed as synthetic tools for the production of basic and fine chemicals. It is hence of great importance, from both a fundamental scientific point of view and also for industrial applications, to understand--in detail--how enzymes affect their reactions and how they control selectivity at the active site.

Enormous efforts have been devoted during the past decades to develop various techniques to elucidate the mechanisms of action of these fascinating biological machines. In particular, the use of computational chemistry tools to investigate enzyme catalysis has been extremely productive. A number of powerful methodologies have been established that have allowed for breakthroughs in the mechanistic understanding of enzymes. This progress has, of course, benefited greatly from the fruitful collaboration between theoreticians and experimentalists. The results derived from the computer simulations can be used to interpret the experiments, and, sometimes more importantly, they can be used to predict the behavior of natural and altered systems, with the corresponding saved time and resources required to carry out small scale bench and/or field scale experiments. Enzymology has been the paradigm of theory and practice cross-fertilizing each other.

This Research Topic aims to bring together state-of-the-art computational studies of enzyme catalysis from the various disciplines within this research field, such as quantum chemistry, quantum mechanics/molecular mechanics, molecular dynamics, empirical valence bond, or molecular docking. We welcome both original research papers and reviews, on both technical/methodological developments and high-level applications.

We believe that the new insights presented in these contributions will lead to advances in both fundamental understanding and practical applications in, for example, the design of new drug compounds and the developments of new biocatalysts for the chemical industry.


Keywords: enzyme catalysis, computational enzymology, quantum chemistry, molecular dynamics, QM/MM


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