Future Perspective and Challenge of Nanomaterials
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Nanoscience".
Deadline for manuscript submissions: 28 February 2026 | Viewed by 40
Special Issue Editor
Interests: cheminformatics; nanoinformatics; virtual screening; QSAR; computer aided drug design; computational toxicology; computational nanotoxicology
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Nanomaterials, with their unique structural, electronic, and physicochemical characteristics, are rapidly expanding their use in various fields such as biomedicine, energy conversion and storage, catalysis, agriculture, and environmental remediation. Examples include the following: (1) Studies about computational chemistry (e.g., DFT and molecular dynamics) and machine learning to predict atomic arrangement, surface energy, and crystal morphology for targeted properties. (2) Research on the molecular mechanisms of nano-bio interactions, including ligand–receptor binding kinetics, membrane penetration, and intracellular trafficking and signalling, on the molecular docking, simulations, or omics technologies (proteomics and metabolomics) to decode the biological identity of nanomaterials.
Despite these advances, the field faces pressing challenges, including the rational design of functional materials, scalability of synthesis, mechanistic understanding of biological interactions, and comprehensive safety evaluation. This Special Issue aims to address these challenges through cutting-edge approaches. It will emphasise design at the molecular level and the use of nanoinformatics and materials informatics, the development of molecular builders and computational pipelines, and the integration of AI-driven modelling within cloud platforms to accelerate discovery and deployment.
The focus is on the intermolecular forces, binding sites, conformational changes, etc., between nanomaterials and biological macromolecules (such as proteins, DNA, and cell membranes) to gain a deeper understanding of their biological effects and toxicity mechanisms.
Particular attention will be devoted to the Safe and Sustainable by Design (SSbD) paradigm, highlighting strategies to embed safety, sustainability, and performance criteria at the earliest stages of material development. Contributions addressing predictive toxicology, regulatory science, and life-cycle assessment are encouraged, alongside studies showcasing innovative applications in precision agriculture, smart materials, and circular economy solutions. By using techniques such as molecular dynamics (MD) simulation, bridging experimental, theoretical, and data-centric methodologies, this Special Issue seeks to define the next generation of nanomaterials research and its translation into practical, safe, and sustainable technologies.
Dr. Antreas Afantitis
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.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- nanomaterial
- nanoinformatics
- materials informatics
- functional material
- molecular dynamics
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.
Further information on MDPI's Special Issue policies can be found here.
