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Author

H. Sarimveis

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Open access Sep 2026

Binding of Anthracyclines Within DNA–Topoisomerase ΙΙ Cleavage Complexes: Thermodynamics and Interactions

All-atom molecular dynamics simulations of anthracycline–DNA–topoisomerase II (TOPII) cleavage complexes are undertaken in an aqueous environment, with particular emphasis on their thermodynamic description, using the double-decoupling method. Both the TOPIIα and TOPIIβ isoforms are considered herein, with doxorubicin...

Georgios Mikaelian, H. Sarimveis, D. Theodorou et al. · 0 citations
Open access Sep 2026

A practical decision-making approach for tiered in silico chemical hazard assessment based on the safe and sustainable by design framework.

An intuitive and harmonised workflow on how the use of quantitative structure-activity relationship -based in silico tools for preliminary hazard assessment and data gap filling, in accordance with the SSbD multi-tiered approach is presented.

Karolina Jagiello, Szymon Zdybel, A. Sosnowska et al. · 0 citations

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