Structure, Molecular Dynamics, Assembly, and Evolution of Protein Systems with AI-Enhanced Modeling in Pharmacology and Structural Biology
A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Molecular Biology".
Deadline for manuscript submissions: 31 March 2026 | Viewed by 77
Special Issue Editors
Interests: blood coagulation proteins; drug design; inhibitors; molecular dynamics; molecular evolution; protein ligand docking, structural biology, and bioinformatics with Cryo-EM techniques; AI (ML, DL, NNs) in chemoinformatics and bioinformatics
Special Issues, Collections and Topics in MDPI journals
Interests: proteomics; PPI; bioinformatics; DNA-repairing proteins
Special Issue Information
Dear Colleagues,
Progress in protein biochemistry, molecular biology, pharmacology, and medicine cannot currently occur without an understanding of the structure, assembly, dynamics, and evolution of protein systems, as well as rational drug design. This Special Issue aims to highlight both experimental and computational advances in the characterization of protein folding, stability, assembly, and interactions, with a particular focus on protein–ligand systems and drug-target mechanisms.
We welcome submissions on molecular dynamics simulations, protein evolution, structural bioinformatics, or ligand docking. Of particular interest are studies that integrate machine learning (ML) techniques with deep learning (DL) and Neural Networks (NNs) with cheminformatics to elucidate structure–function relationships, discover novel bioactive compounds, or model receptor-binding processes, including those for challenging protein classes. Appropriate experimental validation is essential for studies mainly relying on computational methods.
The Special Issue invites original research articles and reviews at the intersection of experimental validation and computational innovation, including studies that utilize AI-enhanced modeling in pharmacology, biophysics, and structural biology.
We hope to bring together interdisciplinary perspectives from structural biochemistry, systems biology, and bioinformatics, and to foster collaborative advances in the future of computational molecular science.
Dr. Michal Blazej Ponczek
Prof. Dr. Mohamed Ragab AbdelGawwad
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 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. Biomolecules 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 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
- machine learning in structural biology
- molecular dynamics simulations
- protein–ligand interactions
- computational pharmacology
- structure-based drug design
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