Advances in Protein Structure and Dynamics
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Biophysics".
Deadline for manuscript submissions: 30 August 2026 | Viewed by 12
Special Issue Editor
Interests: serial crystallography; serial femtosecond crystallography; room temperature structure; X-ray crystallography; molecular dynamics; macromolecular crystallography
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Protein structures determined by X-ray crystallography and cryo-electron microscopy provide critical information for understanding the molecular mechanisms and catalytic functions of biomolecules in living systems. Time-resolved serial crystallography using X-ray free-electron lasers or synchrotron radiation enables direct visualization of molecular dynamics during biochemical reactions, thereby providing deep mechanistic insights beyond static structures. Molecular dynamics simulations further offer detailed perspectives on the intrinsically dynamic nature of biomolecules, capturing conformational fluctuations that are tightly coupled to biological function, regulation, and molecular recognition, particularly for proteins that are difficult to characterize experimentally. Recent advances in artificial intelligence (AI)-based structure prediction and molecular docking have dramatically expanded our ability to investigate protein structures across multiple spatial and temporal scales. Structural information on these proteins also serves as a critical foundation for drug discovery and has broad applications across diverse industrial and biomedical fields. Consequently, there is a growing need for studies that integrate experimental data, simulations, and AI-predicted models to critically assess accuracy, interpret dynamics, and establish best practices for structure-based biological and biomedical research.
This Special Issue aims to provide a comprehensive forum for original research articles, reviews, and short communications that address both fundamental and applied aspects of protein structure and dynamics, with a strong emphasis on interdisciplinary approaches that combine experiments, simulations, and AI-based methods. I warmly welcome your contributions to this Special Issue on “Advances in Protein Structure and Dynamics”.
Dr. Ki Hyun Nam
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-blind 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.
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Keywords
- experimental protein structure determination
- structure–function relationships and mechanistic enzymology
- molecular dynamics simulations
- conformational dynamics, intrinsic disorder, and structural flexibility
- protein–ligand and protein–protein interactions
- AI-predicted structures with experimental and simulation data
- methodological developments in structural and dynamic analysis.
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