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Showing 1–7 of 7 results
Advanced filters: Author: Willem Jespers Clear advanced filters

  • Understanding the effects of protein point mutations is crucial for pharmaceutical and biotechnological applications, yet achieving a balance between prediction accuracy and computational efficiency remains challenging. Here, the authors introduce QresFEP-2, a hybrid-topology free energy perturbation protocol that offers exceptional accuracy and efficiency, and robustly assesses effects of mutations on thermodynamic stability, protein-ligand binding and protein-protein interactions.

    • Lucien Koenekoop
    • Nadine van de Brug
    • Hugo Gutiérrez-de-Terán
    ResearchOpen Access
    Communications Chemistry
    Volume: 8, P: 1-15

  • Advances in computational omics technologies are enabling access to the hidden diversity of natural products, and artificial intelligence approaches are facilitating key steps in harnessing the therapeutic potential of such compounds, including biological activity prediction. This article discusses synergies between these fields to effectively identify drug candidates from the plethora of molecules produced by nature, and how to address the challenges in realizing the potential of these synergies.

    • Michael W. Mullowney
    • Katherine R. Duncan
    • Marnix H. Medema
    Reviews
    Nature Reviews Drug Discovery
    Volume: 22, P: 895-916

  • GPCRmd is a community-driven online platform to visualize, analyze and share G-protein-coupled receptor (GPCR) molecular dynamics data. It currently contains simulation data representing 100% of GPCR classes, 71% of receptor subtypes and 80% of GPCR families.

    • Ismael Rodríguez-Espigares
    • Mariona Torrens-Fontanals
    • Jana Selent
    Research
    Nature Methods
    Volume: 17, P: 777-787