Development of Computational Approaches in Chemical Biology
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 December 2025 | Viewed by 60
Special Issue Editors
Interests: computational chemical biology; medicinal chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: multiscale molecular simulations; the applications of multiscale molecular simulations in pharmacy and materials
Special Issue Information
Dear Colleagues,
Situated at the dynamic interface of chemistry, biology, and medicine, chemical biology uses chemical principles, tools, and molecular probes to interrogate and modulate biological processes. Computational approaches have become indispensable for modern chemical biology research, not only for deciphering complex datasets but also for driving the design of novel molecules, predicting new targets, elucidating biological mechanisms, and modeling intricate biological networks.
This Special Issue aims to highlight the latest advances, innovative applications, and future perspectives of computational methodologies within chemical biology. We seek original research articles and comprehensive reviews from researchers in computational chemistry, bioinformatics, artificial intelligence (AI), and related fields. Submissions should demonstrate the development and application of computational methods to address key challenges in chemical biology. The topics of this Special Issue include, but are not limited to, the following:
- Protein structure prediction and design;
- Molecular docking and virtual screening;
- Molecular dynamics simulations of biomolecules;
- Structure-based drug design;
- Ligand-based drug design;
- AI for target identification;
- AI for lead discovery;
- ADMET prediction;
- Protein–protein/DNA/RNA/ligand interaction prediction;
- Biological network modeling;
- Computational enzymatic reaction mechanisms;
- The computational analysis of covalent inhibitors/PROTACs;
- Multi-omics integration;
- The integration of computational chemical biology with experiments.
Prof. Dr. Jinyu Li
Prof. Dr. Dianyong Tang
Guest Editors
Dr. Yichang Liu
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 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. Molecules 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 2700 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
- computational chemical biology
- molecular modeling
- molecular dynamics simulations
- AI in drug discovery
- protein–ligand interactions
- protein design
- biological networks
- multi-omics integration
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