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:ID Fortuna, Sara (Avtor)
ID Fogolari, Federico (Avtor)
ID Scoles, Giacinto (Avtor)
Datoteke:.pdf 12_Fortuna_NHP.pdf (1,68 MB)
MD5: 1DDED2BCD79D84588E0D83C9C713C70C
 
Jezik:Angleški jezik
Vrsta gradiva:Delo ni kategorizirano
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
PID:20.500.12556/RUNG-2692 Novo okno
COBISS.SI-ID:4535035 Novo okno
DOI:10.1038/srep15633 Novo okno
NUK URN:URN:SI:UNG:REP:KIFILVJK
Datum objave v RUNG:11.10.2016
Število ogledov:4180
Število prenosov:152
Metapodatki:XML RDF-CHPDL DC-XML DC-RDF
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Gradivo je del revije

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

Licence

Licenca:CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
Povezava:http://creativecommons.org/licenses/by/4.0/deed.sl
Opis:To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.
Začetek licenciranja:10.10.2016

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