Molecular Dynamics Simulations of Protein Structures
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 July 2025 | Viewed by 327
Special Issue Editor
Interests: biochemistry; circular bioeconomy; rare diseases; system biology; bioinformatics
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The International Journal of Molecular Sciences can announce a Special Issue dedicated to advancing the frontiers of molecular dynamics simulations in protein structure research. This Special Issue will highlight cutting-edge methodologies and breakthrough insights that are transforming our understanding of protein dynamics at an atomic level.
Recent advancements in bioinformatics and computational approaches have revolutionized structural biology, providing unprecedented precision in modeling protein behavior. Molecular dynamics simulations have emerged as a powerful tool, enabling highly accurate predictions for drug discovery, target identification, and the rational design of novel therapeutic strategies.
Additionally, these simulations are proving instrumental in elucidating protein folding mechanisms, conformational stability, and misfolding-related disorders, further expanding their impact across multiple scientific disciplines.
As the Guest Editor of this Special Issue, I invite researchers to contribute original research articles, reviews, mini-reviews, and perspective papers that showcase pioneering computational methodologies, innovative simulation techniques, and novel theoretical frameworks to deepen our understanding of protein structure, folding, and function.
Areas of interest could include, but are not limited to, the following:
- Molecular dynamics simulations of protein structures;
- Advancements in computational methods for protein analysis;
- Drug discovery and target identification through molecular simulations;
- Machine learning and AI for protein folding and stability studies;
- Hybrid methods combining experimental and computational techniques;
- Enhanced sampling techniques in molecular dynamics.
Dr. Alfonso Trezza
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 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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
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Keywords
- molecular dynamics simulations
- protein structure analysis
- computational methods in structural biology
- bioinformatics and drug discovery
- protein–ligand interactions
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