{
  "abstract": "Since the solvent choice drives organic reactivity, accurate computational modeling of explicit solute–solvent interactions remains crucial but preparation-intensive. We present COMPLAX, an open-source Python tool that automates the generation and optimization of targeted microsolvated clusters around highly localized active sites. Unlike unconstrained global optimizers, COMPLAX employs a rigid-core approach to preserve delicate solute geometries. To ensure unbiased spatial sampling, it couples a deterministic Fibonacci spherical lattice with three-dimensional rotational randomizations. Generated structures are refined via a two-stage xTB geometry optimization, utilizing a constrained pre-relaxation step to prevent unphysical solvent detachment. By automating conformer ranking and energy evaluations via a simple command-line interface, COMPLAX provides a reproducible, out-of-the-box solution for explicit microsolvation workflows.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry, University of Turin, Via P. Giuria 7, Turin I-10125, Italy"
  ],
  "article_type": "brief report",
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Federica Lauria",
      "orcid": "0009-0004-0692-085X"
    },
    {
      "affs": [
        0
      ],
      "name": "Andrea Maranzana",
      "orcid": "0000-0002-5524-8068"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/7tgnpjk2dz1ta.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jcim.6c02105",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13715514/",
  "id": "7tgnpjk2dz1ta",
  "issns": [
    "1549-9596",
    "1549-960X"
  ],
  "landing_url": "https://doi.org/10.1021/acs.jcim.6c02105",
  "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": [
    [
      "heading",
      "Application Note"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7221138929",
  "pdf_url": "https://pubs.acs.org/jcisd8/article-pdf/doi/10.1021/acs.jcim.6c02105/68806360/acs.jcim.6c02105.pdf",
  "pmcid": "PMC13715514",
  "pmid": "42929571",
  "published": "2026-10-09",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/7tgnpjk2dz1ta.ris",
  "sources": [
    {
      "first_seen": "2026-11-01T12:22:48Z",
      "native_id": "PMC13715514",
      "source": "pmc",
      "url": "https://doi.org/10.1021/acs.jcim.6c02105"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "COMPLAX: A Python Tool Package for Automated Microsolvation of Organic Molecules",
  "title_text": "COMPLAX: A Python Tool Package for Automated Microsolvation of Organic Molecules",
  "type": "peer-reviewed",
  "updated_at": "2026-11-01T12:22:48Z",
  "url": "https://research.draconitic.com/paper/7tgnpjk2dz1ta",
  "venue": "Journal of Chemical Information and Modeling",
  "versions": []
}