{
  "abstract": "Automated bonded-force-field generation for metal-containing molecular systems remains a practical bottleneck because it is expertise-intensive and computationally demanding. RapidMetalFF-AI converts this fragmented process into a minute-scale automated web pipeline integrating an Advanced Numbering System (ANS), machine learning-based geometry optimization and Hessian generation, rapid charge assignment, bonded-parameter generation, minimization, and structural validation. The platform produces bonded parameters, assembled AMBER topology/coordinates, converted GROMACS/CHARMM representations, structural-retention metrics, and ANS-SMILES identifiers. In a deliberately heterogeneous stress test of 90 unedited CSD-derived MOL2 structures, 82 completed the full workflow and 72 contained recognized metal-site subsets. Median native/Hybrid optimized-reference global RMSDs were 0.430/0.415 Å, and metal-site medians were 0.079/0.107 Å. Relative to experimental CSD geometries, final native RapidMetalFF global/metal-site medians were 0.626/0.176 Å; corresponding Hybrid values were 0.623/0.166 Å. Nine representative systems with completed independent HF/SDD optimizations gave median native heavy-atom and metal-site RMSDs of 0.333 and 0.101 Å, a median metal–ligand bond-length MAE of 0.074 Å, and a median coordination-angle MAE of 2.865°. Ten explicit-water, periodic boundary MD tests (5 ns production after heating and equilibration; 50 ns total production) gave median time-averaged global and metal-site RMSDs of 0.571 and 0.112 Å relative to their production-start structures. These additional tests assess local geometry and nanosecond-timescale dynamical stability; they do not establish free-energy, spectroscopic, or general production-MD accuracy. For the 82 completed benchmark structures, the mean and median end-to-end runtimes were 65.5 and 48.9 s per molecule on an NVIDIA GeForce RTX 4060 Laptop GPU (NVIDIA Corporation, Santa Clara, CA, USA).",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, Faculty of Science and Literature, Muş Alparslan University, 49250 Muş, Türkiye"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Barış Kurt",
      "orcid": "0000-0002-1406-0915"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/cpdw7evpdwsst.bib",
  "cited_by": 0,
  "doi": "10.3390/molecules31203724",
  "fulltext_url": null,
  "id": "cpdw7evpdwsst",
  "issns": [
    "1420-3049"
  ],
  "landing_url": "https://www.mdpi.com/1420-3049/31/20/3724",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7222921867",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-17",
  "publisher": "MDPI AG",
  "ris": "https://research.draconitic.com/paper/cpdw7evpdwsst.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:42Z",
      "native_id": "10.3390/molecules31203724",
      "source": "crossref",
      "url": "https://www.mdpi.com/1420-3049/31/20/3724"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "RapidMetalFF-AI: An AI-Assisted Web Server for Minute-Scale Bonded Force-Field Parameterization and Structural Validation of Metal-Containing Molecules with Validated AMBER and Converted GROMACS/CHARMM Outputs",
  "title_text": "RapidMetalFF-AI: An AI-Assisted Web Server for Minute-Scale Bonded Force-Field Parameterization and Structural Validation of Metal-Containing Molecules with Validated AMBER and Converted GROMACS/CHARMM Outputs",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:18:42Z",
  "url": "https://research.draconitic.com/paper/cpdw7evpdwsst",
  "venue": "Molecules",
  "versions": []
}