Advancing Interdisciplinary Science with Quantum/Molecular Mechanics (QM/MM) in Computational Chemistry
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".
Deadline for manuscript submissions: 20 November 2025 | Viewed by 1355
Special Issue Editor
Special Issue Information
Dear Colleagues,
The integration of quantum mechanics (QM) and molecular mechanics (MM) methods plays a pivotal role in advancing our understanding and capabilities across a diverse range of scientific arenas, including catalysis, nuclear science, and biomedical, cluster, and materials science. These computational techniques provide a detailed view of molecular interactions and transformations, facilitating precise predictions and innovations.
This Special Issue focuses on the latest advancements in QM and MM methodologies that address specific challenges and leverage opportunities within these critical fields. It seeks contributions that illustrate the following:
- Catalysis: Atomic-level insights into catalytic mechanisms and the development of more efficient catalysts for industrial and environmental applications.
- Nuclear Technology: Advanced modeling of nuclear materials and processes, contributing to safer and more efficient nuclear energy solutions.
- Medical Research: Application of computational methods to drug discovery, protein–ligand interactions, and molecular diagnostics.
- Cluster Science: Exploration of the properties and reactions of atomic and molecular clusters, providing insights into their stability, reactivity, and potential applications.
- Materials Science: Detailed simulations of material properties at the molecular level, impacting areas such as nanotechnology, photonics, and electronic materials.
In addition to original research articles, we welcome review papers that discuss significant methodological innovations, such as the integration of machine learning with QM/MM methods, and their potential to transform research paradigms. This platform aims to highlight cutting-edge scientific research and encourage a multidisciplinary exchange of ideas and techniques that can propel further breakthroughs in these vital sectors.
Dr. Yang Gao
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.
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Keywords
- QM/MM
- computational methods
- electronic structure
- f-electron systems
- materials science
- nanoclusters
- nuclear medicine
- computational catalysis
- drug design
- machine learning in computational chemistry
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