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Showing 1–4 of 4 results
Advanced filters: Author: Parisa Hosseinzadeh Clear advanced filters

  • Despite advances in GPCR structures and peptide design, creating high-affinity ligands remains a challenge. Here the authors develop a computational method, successfully identifying peptide-based molecules for KOR: their platform shows promise for streamlined GPCR ligand discovery.

    • Edin Muratspahić
    • Kristine Deibler
    • Christian W. Gruber
    ResearchOpen Access
    Nature Communications
    Volume: 14, P: 1-17

  • Cyclic peptides are of particular interest due to their pharmacological properties, but their design for binding to a target protein is challenging. Here, the authors present a computational “anchor extension” methodology for de novo design of cyclic peptides that bind to the target protein with high affinity, and validate the approach by developing cyclic peptides that inhibit histone deacetylases 2 and 6.

    • Parisa Hosseinzadeh
    • Paris R. Watson
    • David Baker
    ResearchOpen Access
    Nature Communications
    Volume: 12, P: 1-12

  • S-Nitrosylation has emerged as an important pathway for dynamic post-translational regulation of many classes of proteins. Now, the reversible insertion of NO into a copper–thiolate bond has been observed under physiologically relevant conditions using an engineered azurin. DFT calculation indicates that the reaction proceeds via a radical combination mechanism.

    • Shiliang Tian
    • Jing Liu
    • Yi Lu
    Research
    Nature Chemistry
    Volume: 8, P: 670-677