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Title:Chelating effect in short polymers for the design of bidentate binders of increased affinity and selectivity
Authors:Fortuna, Sara (Author)
Fogolari, Federico (Author)
Scoles, Giacinto (Author)
Files:.pdf 12_Fortuna_NHP.pdf (1,68 MB)
 
Language:English
Work type:Not categorized (r6)
Tipology:1.01 - Original Scientific Article
Organization:UNG - University of Nova Gorica
Abstract:The design of new strong and selective binders is a key step towards the development of new sensing devices and effective drugs. Both affinity and selectivity can be increased through chelation and here we theoretically explore the possibility of coupling two binders through a flexible linker. We prove the enhanced ability of double binders of keeping their target with a simple model where a polymer composed by hard spheres interacts with a spherical macromolecule, such as a protein, through two sticky spots. By Monte Carlo simulations and thermodynamic integration we show the chelating effect to hold for coupling polymers whose radius of gyration is comparable to size of the chelated particle. We show the binding free energy of flexible double binders to be higher than that of two single binders and to be maximized when the binding sites are at distances comparable to the mean free polymer end-to-end distance. The affinity of two coupled binders is therefore predicted to increase non linearly and in turn, by targeting two non-equivalent binding sites, this will lead to higher selectivity.
Keywords:chelation, polymer, multivalency, bidentate, free energy, thermodynamic integration, Monte Carlo
Year of publishing:2015
Number of pages:7
Numbering:5
COBISS_ID:4535035 Link is opened in a new window
URN:URN:SI:UNG:REP:KIFILVJK
DOI:10.1038/srep15633 Link is opened in a new window
License:CC BY 4.0
This work is available under this license: Creative Commons Attribution 4.0 International
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Record is a part of a journal

Title:Scientific Reports
Shortened title:Sci. Rep.
Publisher:Nature Publishing Group: Open Access Journals - Option C
ISSN:2045-2322
Year of publishing:2015

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