Deciphering Biomolecular Multimeric Systems: Computational Advances in Structure, Dynamics, and Function
A special issue of Biomolecules (ISSN 2218-273X).
Deadline for manuscript submissions: 30 November 2025 | Viewed by 37
Special Issue Editors
Interests: molecular modelling; machine learning; host-guest binding; protein-X interaction
Special Issues, Collections and Topics in MDPI journals
Interests: computer-aided drug design; computational biology; multi-scale modelling
Special Issues, Collections and Topics in MDPI journals
Interests: structure-effect relationship; nanoparticle; self-assembly; mechanism of action; machine learning
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Biomolecular multimeric systems, composed of dynamic assemblies of proteins, nucleic acids, and hybrid macromolecular complexes, play a fundamental role in regulating cellular functions, orchestrating signaling cascades, and driving disease pathology. These intricate molecular architectures exhibit highly cooperative behaviors, transient interactions, and structural plasticity, making their characterization an ongoing challenge in structural biology. Understanding the fundamental principles governing their assembly, stability, and functional mechanisms is crucial in deciphering the biomolecular recognition, allosteric regulation, and emergent properties that underlie key biological processes.
However, the complexity of these systems often surpasses the resolution limits of experimental techniques alone, necessitating innovative computational strategies to bridge structural gaps and predict functional outcomes. This Special Issue will showcase state-of-the-art computational approaches, including enhanced sampling techniques, machine learning-driven structural predictions, and integrative multi-scale modeling. By combining theoretical frameworks with experimental data, we seek to deepen our mechanistic understanding of biologically and pharmacologically relevant multimeric assemblies, such as membrane receptors, protein–protein complexes, PROTAC-mediated interactions, and molecular glue-stabilized formations.
By fostering interdisciplinary synergies between computational modeling, biophysical experiments, and structural biology, we aspire to refine predictive models that accurately capture the conformational landscapes and cooperative interactions of these biomolecular systems. We particularly welcome contributions that address methodological advancements, develop novel theoretical frameworks, or provide mechanistic insights into multimeric complexes with implications for drug discovery, synthetic biology, and precision medicine. Through these collective efforts, we aim to accelerate the translation of fundamental discoveries into therapeutic and biotechnological innovations.
Dr. Zhaoxi Sun
Dr. Jinping Lei
Dr. Hui Wang
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
- molecular glue
- molecular simulations
- PROTAC
- binding affinity
- binding mode
- MSM
- membrane
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