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- W4362511466 abstract "We report a multisite cationic dummy atom model of the uranyl cation, suitable for atomistic simulation of the interaction of this ion with water and biomolecules. This reproduces geometry of model complexes with typical ligands, interactions and diffusion coefficient in water, and the structure of an adduct with a uranyl binding protein. A protocol for prediction of binding mode and strength of complexes formed with small peptides is proposed." @default.
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- W4362511466 date "2023-07-01" @default.
- W4362511466 modified "2023-10-09" @default.
- W4362511466 title "Simulation of uranyl-biomolecule interaction using a cationic dummy atom model" @default.
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- W4362511466 doi "https://doi.org/10.1016/j.cplett.2023.140479" @default.
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