The following collection features 10 selected papers on computational modeling and simulation recently published in Nanomaterials (ISSN 2079‑4991). They report advances in versatile computational methodologies, including molecular dynamics simulations, density functional theory, Monte Carlo simulation, device-level numerical modeling and artificial intelligence-assisted machine learning approaches, covering atomic-scale structural analysis, photoelectric band engineering, thermal and kinetic process prediction, as well as bio–nano interface interaction evaluation. Collectively, these studies explore reliable in silico strategies to optimize nanostructure design, clarify underlying microscopic mechanisms, and improve the performance of nanoplatforms applied in drug delivery, tumor theranostics, optoelectronic devices, energy storage, biomaterial fabrication and industrial metallurgy. The following papers will be of particular interest to you:

1. “The Use of Computational Approaches to Design Nanodelivery Systems”
by Abedalrahman Abughalia, Mairead Flynn, Paul F. A. Clarke, Darren Fayne and Oliviero L. Gobbo
Nanomaterials 2025, 15(17), 1354; https://doi.org/10.3390/nano15171354
Available online: https://www.mdpi.com/2079-4991/15/17/1354

2. “Computational Modeling of Properties of Quantum Dots and Nanostructures: From First Principles to Artificial Intelligence (A Review)”
by Grzegorz Matyszczak, Krzysztof Krawczyk and Albert Yedzikhanau
Nanomaterials 2025, 15(4), 272; https://doi.org/10.3390/nano15040272
Available online: https://www.mdpi.com/2079-4991/15/4/272

3. “A Review of Chitosan-Based Electrospun Nanofibers for Food Packaging: From Fabrication to Function and Modeling Insights”
by Ji Yang, Haoyu Wang, Lihua Lou and Zhaoxu Meng
Nanomaterials 2025, 15(16), 1274; https://doi.org/10.3390/nano15161274
Available online: https://www.mdpi.com/2079-4991/15/16/1274

4. “Monte Carlo Simulations in Nanomedicine: Advancing Cancer Imaging and Therapy”
by James C. L. Chow
Nanomaterials 2025, 15(2), 117; https://doi.org/10.3390/nano15020117
Available online: https://www.mdpi.com/2079-4991/15/2/117

5. “Design and Optimization of Self-Powered Photodetector Using Lead-Free Halide Perovskite Ba3SbI3: Insights from DFT and SCAPS-1D”
by Salah Abdo, Ambali Alade Odebowale, Amer Abdulghani, Khalil As’ham, Yacine Djalab, Nicholas Kanizaj and Andrey E. Miroshnichenko
Nanomaterials 2025, 15(21), 1656; https://doi.org/10.3390/nano15211656
Available online: https://www.mdpi.com/2079-4991/15/21/1656

6. “NaOH as an Aqueous Electrolyte to Improve the Performance of Electric Double-Layer Capacitors—A Molecular Dynamics Study”
by Lifeng Ni and Jin Yu
Nanomaterials 2025, 15(9), 649; https://doi.org/10.3390/nano15090649
Available online: https://www.mdpi.com/2079-4991/15/9/649

7. “Developments in Atomistic and Nano Structure Evolution Mechanisms of Molten Slag Using Atomistic Simulation Methods”
by Chunhe Jiang, Kejiang Li, Zhisheng Bi, Shufang Ma, Jianliang Zhang, Bo Liu and Jiaqi Li
Nanomaterials 2024, 14(5), 464; https://doi.org/10.3390/nano14050464
Available online: https://www.mdpi.com/2079-4991/14/5/464

8. “Modeling the Production Process of Lignin Nanoparticles Through Anti-Solvent Precipitation for Properties Prediction”
by Victor Girard, Laurent Marchal-Heussler, Hubert Chapuis, Nicolas Brosse, Nadia Canilho and Isabelle Ziegler-Devin
Nanomaterials 2024, 14(22), 1786; https://doi.org/10.3390/nano14221786
Available online: https://www.mdpi.com/2079-4991/14/22/1786

9. “Magnetic Particle Imaging-Guided Thermal Simulations for Magnetic Particle Hyperthermia”
by Hayden Carlton, Nageshwar Arepally, Sean Healy, Anirudh Sharma, Sarah Ptashnik, Maureen Schickel, Matt Newgren, Patrick Goodwill, Anilchandra Attaluri and Robert Ivkov
Nanomaterials 2024, 14(12), 1059; https://doi.org/10.3390/nano14121059
Available online: https://www.mdpi.com/2079-4991/14/12/1059

10. “Doping Characteristics and Band Engineering of InSe for Advanced Photodetectors: A DFT Study”
by Wenkai Zhang, Yafei Ning, Hu Li, Chaoqian Xu, Yong Wang and Yuhan Xia
Nanomaterials 2025, 15(10), 720; https://doi.org/10.3390/nano15100720
Available online: https://www.mdpi.com/2079-4991/15/10/720