BioMat4CAST

🔬 BioMat4CAST at CBOND2026

Between 8–11 September 2026, in Brussels, Belgium, Dr. Mariana Pinteală and Dr. Teodora Rusu, together with PhD students Petru Tîrnovan and Răzvan Puf, participated in the the 5th European Symposium on Chemical Bonding (CBOND2026).
During the conference, the team disseminated the research results obtained within the BioMat4CAST project through poster presentations, providing an opportunity to share the latest findings with the scientific community and engage in valuable scientific discussions.
The PhD students also had the opportunity to participate in the Young Researchers Symposium, a dedicated session providing a valuable platform for early-career researchers to present their work, exchange ideas, and establish new scientific connections.

From 13 to 16 August, our colleague Dr. Bogdan-Florin Crăciun participated in the 28th International Conference on Materials, Methods & Technologies in Burgas, Bulgaria. He delivered an oral presentation on a green-synthesized gold nanoparticle platform developed for targeted gene delivery, with potential applications in cancer research.
Such events continue to offer valuable opportunities for scientific dialogue and exchange.

From 27 to 31 July 2026, members of the BioMat4CAST participated in the "Next-Generation Molecular Modeling (NGMM2026): Bridging Scales with HPC, AI, and Hybrid Methods” Summer School, organised by CRS4 and the University of Cagliari at the Sardinia Science and Technology Park.
Our ERA Chair, Prof. Aatto Laaksonen, delivered two lectures as part of the programme, while Dr. Dragoș Isac and PhD students Petru Tîrnovan, Răzvan Puf and Narcis Cibotariu presented their posters and participated in five days of lectures, hands-on activities and scientific discussions.
The team also joined a networking session with other CRS4 researchers, extending the exchange beyond the summer school participants and opening new opportunities for scientific dialogue and future collaboration.

We are pleased to share that a new BioMat4CAST-supported article, “𝐒𝐮𝐩𝐫𝐚𝐦𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐢𝐧𝐬𝐢𝐠𝐡𝐭𝐬 𝐢𝐧𝐭𝐨 𝐭𝐡𝐞 𝐜𝐨𝐦𝐩𝐥𝐞𝐱𝐚𝐭𝐢𝐨𝐧 𝐨𝐟 β-𝐂𝐲𝐜𝐥𝐨𝐝𝐞𝐱𝐭𝐫𝐢𝐧 𝐟𝐨𝐫 𝐚𝐥𝐨𝐩𝐞𝐜𝐢𝐚 𝐭𝐫𝐞𝐚𝐭𝐦𝐞𝐧𝐭 𝐮𝐬𝐢𝐧𝐠 𝐭𝐡𝐞 𝐦𝐢𝐱𝐞𝐝 𝐜𝐚𝐭𝐢𝐨𝐧/𝐚𝐧𝐢𝐨𝐧 𝐚𝐜𝐭𝐢𝐯𝐞 𝐩𝐫𝐢𝐧𝐜𝐢𝐩𝐥𝐞,” has been published in the journal 𝘊𝘢𝘳𝘣𝘰𝘩𝘺𝘥𝘳𝘢𝘵𝘦 𝘗𝘰𝘭𝘺𝘮𝘦𝘳 𝘛𝘦𝘤𝘩𝘯𝘰𝘭𝘰𝘨𝘪𝘦𝘴 𝘢𝘯𝘥 𝘈𝘱𝘱𝘭𝘪𝘤𝘢𝘵𝘪𝘰𝘯𝘴.
https://doi.org/10.1016/j.carpta.2026.101155
This paper explores how β-cyclodextrin can host MPPC, the active principle of Minoxicapil®, a topical treatment relevant to alopecia, and how this supramolecular interaction may support the design of more aqueous and skin-compatible formulations.

In order to demonstrate this, the authors combined NMR and ROESY experiments, molecular docking, molecular dynamics simulations, umbrella sampling, membrane diffusion studies, and in vitro assays on human dermal papilla cells.

And the main findings? They point to a selective and stable host–guest interaction:

🧪 β-cyclodextrin forms a 1:1 inclusion complex with MPPC;
🧬 the cationic component of MPPC is preferentially included in the β-cyclodextrin cavity;
⚛️ the pyrrolidinyl moiety drives complex formation through hydrophobic interactions;
💧 the counterion remains mainly solvated rather than trapped inside the cavity;
🧫 MPPC-β-CD shows favorable in vitro biocompatibility and enhanced dermal papilla cell proliferation;
🧴 diffusion studies suggest low systemic exposure, supporting its relevance for topical applications.

Congratulations to the authors: Petru Tirnovan, Dragos Lucian Isac, Narcisa Laura Marangoci, Alina Nicolescu, Adina Coroaba, Bogdan Cretu, Aatto Laaksonen, Andrei Neamtu and Tudor Pinteala.

This work was supported by the European Union’s Horizon Europe research and innovation programme through BioMat4CAST, contributing to the development of multiscale in silico approaches for complex and smart biomaterials.

We’re proud to share that our latest review article has been selected as a cover feature in Small Structures.
It’s an honor to see our work highlighted in this way, and we’re grateful to the journal for this recognition.

We are pleased to share that our latest review article “𝐈𝐨𝐧𝐬 𝐚𝐬 𝐀𝐫𝐜𝐡𝐢𝐭𝐞𝐜𝐭𝐬 𝐨𝐟 𝐃𝐍𝐀 𝐍𝐚𝐧𝐨𝐬𝐭𝐫𝐮𝐜𝐭𝐮𝐫𝐞𝐬: 𝐌𝐞𝐜𝐡𝐚𝐧𝐢𝐬𝐦𝐬, 𝐒𝐢𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧𝐬, 𝐚𝐧𝐝 𝐓𝐞𝐜𝐡𝐧𝐨𝐥𝐨𝐠𝐢𝐜𝐚𝐥 𝐅𝐫𝐨𝐧𝐭𝐢𝐞𝐫𝐬” has been published in the journal 𝘚𝘮𝘢𝘭𝘭 𝘚𝘵𝘳𝘶𝘤𝘵𝘶𝘳𝘦𝘴.

This paper, the result of an international collaboration, shows how ions are not just passive spectators but active players that shape DNA structure, dynamics, and organization across multiple scales.
In order to demonstrate this, we brought together experiments, multiscale simulations, and theoretical models to provide a comprehensive overview of ion-DNA interactions and their transformative potential in nanotechnology.

And the applications? They cover key areas of DNA nanotechnology. A few examples:
🧬 DNA origami stability and folding;
⚡ Metallized DNA & nanowires for nanoelectronics;
🔋 DNA-based batteries & hydrogels for energy storage;
🧪 DNAzymes for biosensing and catalysis;
🧲 DNA walkers, tweezers, and even electromotors.

Without ions, DNA nanotechnology simply wouldn't hold together. Literally!

Read more: https://doi.org/10.1002/sstr.202500786

🧬New Research Out Now in PLOS ONE!

𝐇𝐨𝐰 𝐝𝐨𝐞𝐬 𝐨𝐮𝐫 𝐢𝐦𝐦𝐮𝐧𝐞 𝐬𝐲𝐬𝐭𝐞𝐦 𝐚𝐜𝐭𝐮𝐚𝐥𝐥𝐲 𝐝𝐞𝐬𝐭𝐫𝐨𝐲 𝐢𝐧𝐯𝐚𝐝𝐢𝐧𝐠 𝐦𝐢𝐜𝐫𝐨𝐛𝐞𝐬?
Our new paper investigates the chemistry of hypohalous acids produced by mammalian peroxidases. Because these species are highly unstable and not experimentally accessible in purified form, we used DFT calculations to quantify their dissociation energetics. The results support preferential formation of atomic oxygen (ATOX), a highly reactive oxidant, rather than cationic halides, providing additional context for the antimicrobial efficacy of lactoperoxidase, eosinophil peroxidase, and myeloperoxidase systems.
📄 𝐑𝐞𝐚𝐝 𝐭𝐡𝐞 𝐟𝐮𝐥𝐥 𝐨𝐩𝐞𝐧-𝐚𝐜𝐜𝐞𝐬𝐬 𝐚𝐫𝐭𝐢𝐜𝐥𝐞:
🔗https://doi.org/10.1371/journal.pone.0339356

This week, is hosting a specialized training session delivered by Dr. Daniel Kortzak from Department of Pharmaceutical Sciences, University of Maryland School of Pharmacy, Baltimore, U.S.A.
The training focuses on advanced concepts and practical applications of Constant pH Molecular Dynamics, offering valuable insights into modern biomolecular simulation techniques.
We are pleased to welcome an international expert and to support knowledge exchange and skill development within the BioMat4CAST team.