{
  "id": 8835217,
  "title": "Shedding light on Gaussia Luciferase conformational space using multi-conformation enhanced sampling simulation",
  "url": "https://urgent.news/2026/09/20/shedding-light-on-gaussia-luciferase-conformational-space-using-multi",
  "topic": "science",
  "section": "Science",
  "published": "2026-09-20T00:00:00.000Z",
  "source": {
    "name": "bioRxiv",
    "slug": "biorxiv",
    "url": "https://www.biorxiv.org/content/10.64898/2026.09.18.752584v1?rss=1"
  },
  "original_language": "en",
  "account": "Gaussia luciferase (GLuc) is a bioluminescent enzyme with wide-ranging biotechnological applications. However, its catalytic mechanism remains unclear due to the enzyme's highly dynamic nature, which allows it to adopt numerous conformations. To elucidate GLuc's structure, researchers employed structure predictors like AlphaFold and ensemble predictors such as BioEmu, as well as molecular dynamics simulations. Unfortunately, these techniques were insufficient in providing a comprehensive description of GLuc's conformational space. Enhanced sampling using PT-WTE proved to be more effective, offering a more accurate representation of the enzyme's conformational landscape. This approach enabled the identification of distinct conformational basins, substrate-binding pockets, and the conformational changes triggered by substrate binding. By gaining a deeper understanding of GLuc's catalytic mechanism, this research paves the way for engineering more efficient variants of the enzyme.",
  "summary": "Gaussia luciferase (GLuc) has broad biotechnological applications owing to its bioluminescence, yet its catalytic mechanism remains poorly understood and rational engineering efforts are hindered by the absence of a structural model. This gap stems from GLuc's highly dynamic nature, which allows it to populate a wide range of conformations rather than adopt a single, well-defined fold. Aiming to…",
  "key_points": [],
  "editors_take": null,
  "illustration": null,
  "coverage": {
    "outlets": 1,
    "also_reported_by": []
  },
  "ai_generated": true,
  "disclaimer": "Summaries, key points and the editor’s take are written by software from other outlets’ reporting and may contain errors — always check the linked original."
}