BioMat4CAST

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.

Celebrating 3 years of BioMat4CAST 🥳🥳🥳

Yesterday, November 24, we had a visit from 20 international students from Portugal, Turkey, and Bulgaria, who are part of the ERASMUS+ Blended Intensive Programme (BIP) “Exploring Advanced Materials and Dermocosmetic Futures.”
It was a valuable opportunity to present the project and discuss the transformative role of computational chemistry. We enjoyed having them with us and hope the information shared will inspire them to further explore this field.

MacroYouth 2025 offered a moment of recognition for our colleague’s dedication.
We are glad to celebrate this success. Congratulations!

Congratulations, Petru Tîrnovan!

👏🏻 Calde felicitări tinerilor cercetători pentru premiile şi menţiunile speciale obţinute în cadrul MacroYouth ‘2025, manifestare dedicată tinerilor şi organizată de Institutul de Chimie Macromoleculara "Petru Poni" Iasi!

Camelia-Georgiana Marandis – Locul I, Secţiunea Prezentări orale
Muhammed Alkali – Locul II, Secţiunea Prezentări orale
Petru Tîrnovan – Locul III, Secţiunea Prezentări orale
Răzvan Ghiarasim – Locul I, Secţiunea Postere
Alexandra Bîrzu – Locul II, Secţiunea Postere
Cătălin Creciunel – Locul III, Secţiunea Postere
Timeea-Anastasia Ciobanu – Menţiune specială pentru calitatea slide-urilor
Dan-Cristian Uşurelu – Menţiune specială pentru cercetare inovativă
Florentina-Gabriela Lazăr – Menţiune specială pentru conţinut ştiinţific
Paula Cucu – Menţiune specială pentru interacţiune verbală
Mihai-Călin Licu – Menţiune specială pentru design
Diana-Ioana Eftemie – Premiul “Sorin Roşca” oferit de Societatea de Chimie din România.

📢 New publication from the BioMat4CAST team!

Our latest article in the Chemical Engineering Journal — “Beyond poly(NIPAAm): Molecularly engineered biodegradable pullulan microgels with excellent thermosensitivity. Design, modeling, and realization” — showcases how molecular dynamics simulations can guide the design of biodegradable, thermoresponsive pullulan microgels.

This computational–experimental approach enabled us to identify the optimal molecular structure for achieving sharp thermal responsiveness near body temperature, offering a sustainable alternative to conventional poly(NIPAAm) systems.

🔗 Read more: https://doi.org/10.1016/j.cej.2025.167673