Exploiting Cryo-EM Structural Information and All-Atom Simulations To Decrypt the Molecular Mechanism of Splicing Modulators. - Jure Borisek; Andrea Saltalamacchia; Angelo Spinello; Alessandra Magistrato (J. Chem. Inf. Model., 2020)

All-Atom Simulations Reveal a Key Interaction Network in the HLA-E/NKG2A/CD94 Immune Complex Fine-Tuned by the Nonameric Peptide. - Eva Prasnikar; Andrej Perdih; Jure Borisek (J. Chem. Inf. Model., 2021)

All-Atom Simulations Reveal the Intricacies of Signal Transduction upon Binding of the HLA-E Ligand to the Transmembrane Inhibitory CD94/NKG2A Receptor. - Martin Ljubic; Eva Prasnikar; Andrej Perdih; Jure Borisek (J. Chem. Inf. Model., 2023)

Machine learning heralding a new development phase in molecular dynamics simulations. - Eva Prasnikar; Martin Ljubic; Andrej Perdih; Jure Borisek (Artif. Intell. Rev., 2024)

All-Atom Simulations Reveal the Effect of Membrane Composition on the Signaling of the NKG2A/CD94/HLA-E Immune Receptor Complex. - Martin Ljubic; Andrej Perdih; Jure Borisek (J. Chem. Inf. Model., 2024)