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.
Simulation of uranyl-biomolecule interaction using a cationic dummy atom model / Platts, James A.; Tolbatov, Iogann. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 822:(2023). [10.1016/j.cplett.2023.140479]
Simulation of uranyl-biomolecule interaction using a cationic dummy atom model
Tolbatov, Iogann
2023-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
