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Special Issue "Quantum Chemical Modelling of Enzymatic Reactions"
Deadline for manuscript submissions: 31 December 2019.
Prof. Dr. Nino Russo Website 1 Website 2 E-Mail
Department of Chemistry and Chemical Technologies, Università della Calabria, Via P. Bucci, Ponte Bucci cubo 14c, 87036 Rende (CS), Italy
Interests: theoretical and computational methods; reaction mechanism; oxidative stress; excited states
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
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. Catalysts 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 1600 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.
- Catalytic mechanism
- potential energy surface
- rate determining step
- molecular dynamics
- quantum mechanics model
- QM/MM model