10th Users' Conference of IT4Innovations

Session

Users' Talks IV

6 Nov 2026, 11:00

atrium (IT4Innovations)

60. Decoding Lipid Nanoparticle Structure: From Lipid Composition to pH through Multiscale Simulations

Markéta Paloncýová (CATRIN, Palacký University Olomouc)

06/11/2026, 11:00

Life Sciences & Medicine (e.g. Bioinformatics, Biophysics, Genomics)

User's talk

Lipid nanoparticles (LNPs) have enabled the rapid development of RNA-based medicine in vaccination, cancer treatment and the therapy of rare diseases. These systems encapsulate RNA within assemblies of ionizable lipids (ILs), helper lipids, and a PEG shell, achieving high loading efficiency through electrostatic interactions of ILs with RNA, while maintaining low cytotoxicity due to the...

72. SEANERGYS: From Day-0 Datasets to Predictive AI for HPC Resource Management

Petr Ptáček (IT4Innovations)

06/11/2026, 11:20

Computational Sciences & Informatics (e.g. AI, HPC, Data Science)

User's talk

As High-Performance Computing (HPC) scales toward Exascale, optimizing energy efficiency and resource utilization requires a unified, data-driven approach. The EuroHPC JU project SEANERGYS [1] addresses this by establishing a telemetry-to-intelligence pipeline built around three pillars: Monitoring (CMI), Data Analytics (AIDAS), and Resource Management (DSRM). The AIDAS transforms the CMI...

58. From Methods to Molecules: Four Years of Open-Source Computer-Aided Drug Design

Pavel Polishchuk (IMTM, Palacky University)

06/11/2026, 11:40

Life Sciences & Medicine (e.g. Bioinformatics, Biophysics, Genomics)

User's talk

Over the past four years within the INTER-EXCELLENCE II grant project LUAUS23262, we have developed an integrated ecosystem of open-source tools for computer-aided drug design, covering virtual screening, molecular simulation, de novo design, and ligand optimization. EasyDock provides automated and scalable molecular docking workflows, while StreaMD supports standardized molecular dynamics and...