Simulation of uranyl-biomolecule interaction using a cationic dummy atom model

Platts, James A. ORCID: https://orcid.org/0000-0002-1008-6595 and Tolbatov, Iogann 2023. Simulation of uranyl-biomolecule interaction using a cationic dummy atom model. Chemical Physics Letters 822 , 140479. 10.1016/j.cplett.2023.140479

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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.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Chemistry
Publisher:	Elsevier
ISSN:	0009-2614
Date of First Compliant Deposit:	13 April 2023
Date of Acceptance:	28 March 2023
Last Modified:	04 May 2023 08:15
URI:	https://orca.cardiff.ac.uk/id/eprint/158850

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