COMPLAX: A Python Tool Package for Automated Microsolvation of Organic Molecules
- 1Department of Chemistry, University of Turin, Via P. Giuria 7, Turin I-10125, Italy
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.
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BibTeX
@article{lauria2026complax,
title = {{COMPLAX: A Python Tool Package for Automated Microsolvation of Organic Molecules}},
author = {Federica Lauria and Andrea Maranzana},
journal = {Journal of Chemical Information and Modeling},
year = {2026},
month = oct,
doi = {10.1021/acs.jcim.6c02105},
url = {https://doi.org/10.1021/acs.jcim.6c02105},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - COMPLAX: A Python Tool Package for Automated Microsolvation of Organic Molecules
AU - Federica Lauria
AU - Andrea Maranzana
PY - 2026
DA - 2026/10/09
JO - Journal of Chemical Information and Modeling
DO - 10.1021/acs.jcim.6c02105
UR - https://doi.org/10.1021/acs.jcim.6c02105
AB - 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.
SN - 1549-9596
SN - 1549-960X
ER -