Advances in Protein Structure and Dynamics

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.

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