Special Issue

Molecular Dynamics Simulations: Bridging Theory and Real-World Applications

Submission Deadline: February 28, 2026 (Open) Submit Now

Guest Editor

Michail Chalaris, MA, PhD

Associate Professor, Research Director, Division of Physical Chemistry and Chemical Technology, Chemistry School, Faculty of Sciences, Democritus University of Thrace, Kavala, Greece

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Research Interests: Physical chemistry; statistical thermodynamics; molecular dynamics simulation; computational and theoretical chemistry; materials simulation and modeling

About This Topic

Molecular Dynamics (MD) simulations have revolutionized our understanding of molecular interactions, offering unprecedented insights into the behavior of atoms and molecules across diverse scientific fields. From fundamental theoretical advancements in force fields and enhanced sampling techniques to cutting-edge applications in biophysics, materials science, nanotechnology, and drug discovery, MD has become an indispensable tool for modern computational research.

This special issue aims to showcase the latest theoretical developments, methodological innovations, and real-world applications of MD simulations. We invite contributions covering topics such as force field development, accelerated MD techniques, hybrid quantum-classical approaches, multiscale modeling, and AI-driven MD. We highly encourage applied studies that leverage Molecular Dynamics (MD) simulations to simulate nanoscale self-assembly in advanced materials, predict reaction mechanisms in complex chemical systems, and explore the dynamic behavior of soft matter, including polymers and colloids. Contributions that integrate MD with experimental validation, machine learning approaches, or multiscale modeling are particularly welcome, as they provide deeper insights into real-world challenges across diverse scientific disciplines. By bridging theoretical foundations with experimental validation and practical applications, this special issue will provide a comprehensive perspective on the evolving role of MD simulations in addressing complex scientific challenges. Researchers from physics, chemistry, biology, materials science, and engineering, as well as those from academia and industry, are invited to contribute original research articles, reviews, and perspective papers that advance this exciting field and push the boundaries of molecular dynamics methodologies and applications.

Keywords

Computational chemistry; molecular dynamics (MD) simulations; force field development; multiscale modeling; AI and machine learning in MD; hybrid quantum-classical simulations; materials science and nanotechnology; nonequilibrium and coarse-grained MD; protein-ligand interactions; biomolecular dynamics; drug discovery and design; self-assembly and soft matter; chemical reactivity and catalysis; bioinformatics and structural biology; energy landscapes and free energy calculations

Manuscript Submission Information

Manuscripts should be submitted through the LIDSEN Submission System. Detailed information on manuscript preparation and submission is available in the Instructions for Authors. All submitted articles will be thoroughly refereed through a single-blind peer-review process and will be processed following the Editorial Process and Quality Control policy. Upon acceptance, the article will be immediately published in a regular issue of the journal and will be listed together on the special issue website, with a label that the article belongs to the Special Issue. LIDSEN distributes articles under the Creative Commons Attribution (CC BY 4.0) License in an open-access model. The authors own the copyright to the article, and the article can be free to access, distribute, and reuse provided that the original work is correctly cited.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). Research articles and review articles are highly invited. Authors are encouraged to send the tentative title and abstract of the planned paper to the Editorial Office (rpse@lidsen.com) for record. If you have any questions, please do not hesitate to contact the Editorial Office.

Welcome your submission!