A Force Field Model for Actinyl Cations AnO <sub>2</sub> <sup>2+</sup> and AnO <sub>2</sub> <sup>+</sup> (An = U, Np, Pu) Comparable with the AMOEBA Polarizable Force Field
A parameter set for key actinyl cations AnO<sub>2</sub><sup>2+</sup> and AnO<sub>2</sub><sup>+</sup> (An = U, Np, Pu) comparable with the AMOEBA polarizable force field is optimized based on QM-derived reference data. The force field is validated against the results of QM-energy decomposition as well as experimentally inferred aqueous structures and hydration free energies. The model is then applied to study the dynamics of hydrated actinyls and their coordination chemistry with carbonate anions and with a pentapeptide to evaluate the transferability of the force field in studying the interaction of actinyls with inorganic and biomolecular ligands. The AMOEBA force field displays better agreement with experimental data of binding affinity in both cases compared to the nonpolarizable AMBER force field.
Authors
- Philippe H. Hünenberger (ORCID: https://orcid.org/0000-0002-9420-7998)
- Miaoren Xia (ORCID: https://orcid.org/0000-0002-9970-0802)
- Dongqi Wang (ORCID: https://orcid.org/0000-0001-9415-1173)
- Ziyi Liu (ORCID: https://orcid.org/0000-0003-1616-7537)
- Qin Wang (ORCID: https://orcid.org/0000-0002-2118-8343)
Institutions
- Hebei North University (CN)
- Chinese Academy of Sciences (CN)
- Dalian University of Technology (CN)
- ETH Zurich (CH)
- Dalian University (CN)
- Institute of High Energy Physics (AT)
- Institute of High Energy Physics (CN)
Publication Details
- Journal
- Inorganic Chemistry
- Published
- 2025-12-17
- DOI
- https://doi.org/10.1021/acs.inorgchem.5c05143
- Primary Topic
- Mass Spectrometry Techniques and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00