A Force Field Model for Actinyl Cations AnO22+ and AnO2+ (An = U, Np, Pu) Comparable with the AMOEBA Polarizable
Miaoren Xia1,2, Ziyi Liu1,2, Qin Wang2,3
1State Key Laboratory of Fine Chemicals, Liaoning Key Laboratory for Catalytic Conversion of Carbon Resources, School of Chemistry, Dalian University of Technology, Dalian 116024, China.
Abstract:
A parameter set for key actinyl cations AnO22+ and AnO2+ (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.
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