7th Users' Conference of IT4Innovations

Session

Users' Talks I

30 Oct 2023, 12:00

atrium (IT4Innovations)

135. Extramedullary multiple myeloma: insights into pathogenesis and tumor microenvironment using whole exome, RNA and single-cell sequencing

David Žihala (Department of Hematooncology, Faculty of Medicine, University of Ostrava, Ostrava, Czech Republic; Department of Hematooncology , University Hospital Ostrava, Ostrava, Czech Republic)

30/10/2023, 12:00

Users' talks

User's talk

Our study represents the most comprehensive next-generation sequencing analysis of extramedullary multiple myeloma (EMM) tumor cells to date, uncovering key molecular features and describing the tumor microenvironment. We found the co-occurrence of 1q21 gain/amplification and MAPK pathway mutations in 79% of EMM samples, suggesting these are crucial mutational events in EMM development....

146. Quantum chemistry and machine learning for computer-aided drug design

Jan Řezáč (UOCHB AV ČR)

30/10/2023, 12:20

Users' talks

User's talk

Accurate estimation of protein–ligand binding affinity is the cornerstone of computer-aided drug design. We have developed a universal physics-based scoring function, named SQM2.20, addressing key terms of binding free energy using semi-empirical quantum-mechanical computational methods. SQM2.20 incorporates the latest methodological advances while remaining computationally efficient even for...

155. Atomistic simulations of ancient ribosomes and their parts

Michal H. Kolar (University of Chemistry and Technology)

30/10/2023, 12:40

Users' talks

User's talk

Ribosome is particularly famous as a key player in protein synthesis. This large biomolecular complex of ribosomal RNA and ribosomal proteins catalyses peptide bond formation in all known cells. Within a so-called accretion model it is believed that during evolution, ribosome grew in size and chemical complexity. Hence, the central parts of the ribosome are molecular fossils that suggest how...