{
  "id": 117098,
  "title": "Light Martini water accelerates sampling in coarse-grained molecular dynamics simulations",
  "url": "https://urgent.news/2026/08/03/light-martini-water-accelerates-sampling-in-coarse-grained-molecular",
  "topic": "tech",
  "section": "Tech",
  "published": "2026-08-03T00:00:00.000Z",
  "source": {
    "name": "bioRxiv",
    "slug": "biorxiv",
    "url": "https://www.biorxiv.org/content/10.64898/2026.08.03.741232v1?rss=1"
  },
  "original_language": "en",
  "account": "In molecular dynamics simulations of slow biomolecular processes, such as conformational changes in intrinsically disordered proteins, computational demands can be substantial. Coarse-grained models can expedite these simulations compared to all-atom models, but significant sampling challenges still exist for large systems and long time scales. Researchers have now developed a low-viscosity water model called \"light Martini water\" that accelerates sampling in MD simulations utilizing the Martini coarse-grained force field.\n\nThe light Martini water model achieves this by significantly reducing the mass of the water beads while maintaining stable and accurate integration of equations of motion with standard 20 fs time steps. With a reduced mass of just 20 amu (compared to 72 amu in the standard water model), this modification leads to a substantial increase in sampling rates. Specifically, it boosts the sampling rate of IDP chain reconfiguration in water by up to 2.68 times and enhances the lateral diffusion of lipids in a POPC bilayer by 16%. Despite these improvements, equilibrium properties remain unaffected by the mass scaling, and the speedup is achieved without compromising simulation accuracy.\n\nImplementing the light Martini water model is straightforward and incurs no computational overhead, making it a universally applicable enhancement to Martini simulations.",
  "summary": "Molecular dynamics (MD) simulations of slow biomolecular processes, such as exploration of the conformational ensembles of intrinsically disordered proteins (IDPs), are computationally demanding. Although coarse-grained (CG) models can substantially speed up the simulations compared to all-atom MD, the sampling challenge can still be significant for large systems and long time scales. Here, we…",
  "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."
}