{
  "abstract": "We present EasyHybrid, a free and open-source graphical interface for hybrid quantum chemical/molecular mechanical (QC/MM) simulations built on the pDynamo3 library. The software provides an intuitive environment for preparing, inspecting, and editing molecular systems, while supporting a broad range of simulations, including reaction coordinate scans, molecular dynamics, normal-mode analysis, Nudged Elastic Band, and umbrella sampling. Key features include advanced 3D visualization of large biomolecular systems, interactive editing, flexible atom selection, system pruning for efficient QC/MM setup, orbital and electrostatic potential surfaces, automated log parsing, and trajectory analysis. EasyHybrid integrates these tools into a single platform, offering a familiar yet specialized environment for quantum chemistry and hybrid QC/MM simulations.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 7,
  "authors": [
    {
      "name": "José Fernando Ruggiero Bachega"
    },
    {
      "name": "Gustavo Hagen"
    },
    {
      "name": "Carlos Sequeiros-Borja"
    },
    {
      "name": "Kai Nikklas"
    },
    {
      "name": "Jorge Chahine"
    },
    {
      "name": "Fernando M. S. Timmers"
    },
    {
      "name": "Martin J. Field"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0j0vzakxe7g38.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jcim.5c02047",
  "fulltext_url": null,
  "id": "0j0vzakxe7g38",
  "issns": [
    "1549-9596",
    "1549-960X"
  ],
  "landing_url": "https://hal.science/hal-05375108v1",
  "language": "en",
  "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": [
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      "3107|Advanced Chemical Physics Studies"
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  "openalex": "W4416121012",
  "pdf_url": "https://hal.science/hal-05375108/document",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-06",
  "publisher": "American Chemical Society",
  "ris": "https://research.draconitic.com/paper/0j0vzakxe7g38.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:49Z",
      "native_id": "hal-05375108",
      "source": "hal",
      "url": "https://hal.science/hal-05375108v1"
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  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
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  ],
  "title": "EasyHybrid: An Interactive Graphical Environment for Quantum, Classical and Hybrid Simulations with pDynamo3",
  "title_text": "EasyHybrid: An Interactive Graphical Environment for Quantum, Classical and Hybrid Simulations with pDynamo3",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:17:49Z",
  "url": "https://research.draconitic.com/paper/0j0vzakxe7g38",
  "venue": "Journal of Chemical Information and Modeling",
  "versions": []
}