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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Official URL: http://dx.doi.org/10.1016/j.cplett.2023.140479
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 |
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Date Type: | Published Online |
Status: | Published |
Schools: | Advanced Research Computing @ Cardiff (ARCCA) Chemistry |
Publisher: | Elsevier |
ISSN: | 0009-2614 |
Date of First Compliant Deposit: | 13 April 2023 |
Date of Acceptance: | 28 March 2023 |
Last Modified: | 11 Jun 2024 14:54 |
URI: | https://orca.cardiff.ac.uk/id/eprint/158850 |
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