Repozitorij Univerze v Novi Gorici

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Naslov:Chelating effect in short polymers for the design of bidentate binders of increased affinity and selectivity
Avtorji:Fortuna, Sara (Avtor)
Fogolari, Federico (Avtor)
Scoles, Giacinto (Avtor)
Datoteke:.pdf 12_Fortuna_NHP.pdf (1,68 MB)
 
Jezik:Angleški jezik
Vrsta gradiva:Delo ni kategorizirano (r6)
Tipologija:1.01 - Izvirni znanstveni članek
Organizacija:UNG - Univerza v Novi Gorici
Opis: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.
Ključne besede:chelation, polymer, multivalency, bidentate, free energy, thermodynamic integration, Monte Carlo
Leto izida:2015
Št. strani:7
Številčenje:5
COBISS_ID:4535035 Povezava se odpre v novem oknu
URN:URN:SI:UNG:REP:KIFILVJK
DOI:10.1038/srep15633 Povezava se odpre v novem oknu
Licenca:CC BY 4.0
To delo je dosegljivo pod licenco Creative Commons Priznanje avtorstva 4.0 Mednarodna
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Gradivo je del revije

Naslov:Scientific Reports
Skrajšan naslov:Sci. Rep.
Založnik:Nature Publishing Group: Open Access Journals - Option C
ISSN:2045-2322
Leto izida:2015

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