Molecular Dynamics Simulations in Enzyme Structure–Function Relationships and Substrate Specificity
A Special Issue of International Journal of Molecular Sciences (ISSN 1422-0067) belonging to the section "Molecular Informatics".
Deadline for manuscript submissions: 31 October 2026 | Viewed by 1257
Editor
Interests: the relationship between enzyme structure and function; computer-aided drug design; computational structural biology; machine learning
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Enzymes play a central role in a wide range of biological processes and industrial applications, and understanding their structure–function relationships remains a fundamental challenge in biochemistry and molecular biology. In recent years, molecular dynamics (MD) simulations have emerged as a powerful approach to explore enzyme conformational dynamics, substrate recognition, and catalytic mechanisms at atomic resolution.
We are pleased to invite you to contribute to this Special Issue entitled “Molecular Dynamics Simulations in Enzyme Structure–Function Relationships and Substrate Specificity”.
This Special Issue aims to highlight recent advances in the application of molecular simulations and computational approaches to investigate enzyme mechanisms, structure–function relationships, and substrate specificity. Emphasis will be placed on integrating MD simulations with experimental data and emerging computational techniques to deepen our understanding of enzyme function and guide rational enzyme engineering.
In this Special Issue, original research articles and reviews are welcome. Research areas may include (but are not limited to) the following:
- Molecular dynamics simulations of enzyme conformational dynamics;
- Mechanistic insights into enzyme catalysis;
- Substrate recognition and binding specificity;
- Structure–function relationship analysis of enzymes;
- Computational enzyme design and engineering;
- Enhanced sampling methods (e.g., GaMD, metadynamics);
- Free energy calculations (MM/PBSA, FEP, etc.);
- Integration of computational and experimental enzymology;
- AI-assisted enzyme modeling and prediction;
- Applications in biotechnology, drug discovery, and food science.
I/We look forward to receiving your contributions.
Prof. Dr. Weiwei Han
Guest Editor
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-anonymized peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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
- molecular dynamics
- enzyme mechanism
- structure–function relationship
- substrate specificity
- enzyme engineering
- free energy calculation
- computational enzymology
- protein dynamics
- molecular modeling
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