Computational Studies on Molecular Mechanics of Enzymatic Reactions
A special issue of Processes (ISSN 2227-9717). This special issue belongs to the section "Biological Processes and Systems".
Deadline for manuscript submissions: 30 June 2026 | Viewed by 80
Special Issue Editors
Interests: biofuel production using biocatalyst; green and sustainable bioprocessing; protein extraction; converting renewable resources into useful product
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Advances in computational chemistry and molecular simulation have transformed our understanding of enzymatic catalysis. Rapid advances in simulation methodologies, quantum chemical calculations, enhanced sampling techniques, and hybrid QM/MM approaches now enable researchers to probe reaction pathways, catalytic mechanisms, and dynamic conformational changes with unprecedented accuracy. These methods provide atomic-level insights into transition states, energy landscapes, substrate binding, and the roles of active-site residues, metal cofactors, and solvent environments. Computational investigations also enable the prediction of energetics for complex biochemical transformations and support the rational design of engineered enzymes and biomimetic catalysts. As these tools continue to evolve, they offer powerful opportunities to integrate molecular-level understanding with experimental studies and industrial bioprocess optimisation.
This Special Issue, titled “Computational Studies on Molecular Mechanics of Enzymatic Reactions,” seeks high-quality contributions on the latest computational developments and mechanistic insights. Topics include but are not limited to the following:
- QM/MM and multi-scale modelling of enzymatic pathways;
- Molecular dynamics of catalytic mechanisms;
- Computational design and optimisation of enzymes;
- Simulation-guided bioprocess development.
Dr. Cher Pin Song
Guest Editor
Dr. Weizhe Ng
Guest Editor Assistant
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 submissions that pass pre-check are 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 250 words) can be sent to the Editorial Office for assessment.
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. Processes is an international peer-reviewed open access semimonthly 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 2400 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.
Keywords
- enzymology
- catalysis
- biocatalysis
- mechanisms
- simulations
- dynamics
- QM/MM
- modelling
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