Special Issue "Quantum Chemical Modelling of Enzymatic Reactions"
Deadline for manuscript submissions: 30 June 2019
Prof. Dr. Nino Russo
Department of Chemistry and Chemical Technologies, Università della Calabria, Via P. Bucci, Ponte Bucci cubo 14c, 87036 Rende (CS), Italy
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Interests: theoretical and computational chemistry; density functional theory; antioxidant reaction mechanisms; computational enzymology; homogeneous catalysis; photodynamic therapy; bioinorganic chemistry; structure-activity relationships; excited states; molecular dynamics
Enzymes are sophisticated natural machines that are able to selectively and efficiently catalyze a huge number of reactions indispensable for vital processes in both the vegetal and animal kingdoms. For a long time, the enzymes’ functions were essentially concentrated on their ability to stabilize low energy transition states that allow explaining the catalytic power of natural enzymes. Very recently, other important effects, such as preorganization, energetic destabilization of reaction intermediates, dynamics and the role of product complexes in the catalytic turnover, have emerged as key factors to explain some of the behaviors of complex enzyme chemistry.
In the last few years, the proposal of new artificial enzymes has also received great attention since the opening of a new scientific frontier that, not only enlarges the knowledge base on the enzyme structure and functions, but also opens new interesting applications in many technological fields.
DFT studies of mechanisms for enzymes and metalloenzymes over the past 15 years have increased a great deal, becoming of equal importance compared to traditional spectroscopic studies. Lately, the QM/MM approach also achieved a significant role in the field of theoretical methodologies devoted to the untangling of different aspects of enzymatic catalysis.
This Special Issue aims to cover recent progress and advances in elucidating the catalytic role of important members of enzymatic families, implicated in important biological processes, as well as of artificial enzymes that will be involved in technological and industrial applications.
Prof. Dr. Tiziana Marino
Prof. Dr. Nino Russo
Manuscript Submission Information
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- Catalytic mechanism
- potential energy surface
- rate determining step
- molecular dynamics
- quantum mechanics model
- QM/MM model