Special Issue "Conformational Sub-States and Transient Heterogeneity in Enzyme Function"

A special issue of Catalysts (ISSN 2073-4344).

Deadline for manuscript submissions: 31 July 2018

Special Issue Editors

Guest Editor
Prof. Dr. Nicolas Doucet

INRS—Institut Armand-Frappier, Université du Québec, 531 Boul. des Prairies, Laval, QC H7V 1B7, Canada
Website | E-Mail
Interests: protein dynamics; NMR relaxation; enzyme engineering; protein design; biotechnology
Guest Editor
Dr. Pratul Agarwal

Oak Ridge National Laboratory, and Biochemistry Cell and Molecular Biology Department, University of Tennessee, Knoxville, USA
Website | E-Mail
Interests: enzymes; protein dynamics; molecular biophysics; high performance computing

Special Issue Information

Dear Colleagues,

Enzymes are highly-flexible macromolecules that experience short- and long-range degrees of motion over length and time scales spanning multiple orders of magnitude. Atomic flexibility may dictate random thermodynamic sampling or populate well-defined temporal macro- and micro-states that relate to functionally relevant local and global atomic arrangements. In several enzyme systems, these sparsely-populated 'conformational sub-states' are known to be essential for achieving optimal catalysis and/or proper ligand positioning in the active site, suggesting that these transient structures may be the result of evolutionary pressure to optimize enzyme efficiency. This Special Issue of Catalysts will illustrate how experimental and computational methodologies provide evidence on the functional importance of transiently-populated enzyme sub-states that define conformational heterogeneity in enzymes. Studies will highlight the role of enzyme motions/dynamics at different time and length scales in detailed enzyme mechanisms, and the changes in conformational populations as the enzyme cycles through the reaction coordinates. Conformational studies inform on the mechanistic and structural importance of atomic flexibility in enzymes, and how that information can be leveraged towards the development of new catalysts. We are also interested in highlighting how enzyme technology is impacting a wide variety of fields from medicine to chemical industry.

Prof. Dr. Nicolas Doucet
Dr. Pratul Agarwal
Guest Editors

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 1000 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.


  • conformational dynamics
  • sub-states
  • protein motions
  • conformational transitions
  • populations
  • allosteric communication
  • dynamical networks
  • enzyme catalysis

Published Papers

This special issue is now open for submission.

Journal Contact

Catalysts Editorial Office
St. Alban-Anlage 66, 4052 Basel, Switzerland
Tel. +41 61 683 77 34
Fax: +41 61 302 89 18
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