Repozitorij Univerze v Novi Gorici

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Naslov:In silico generation of peptides by replica exchange Monte Carlo: Docking-based optimization of maltose-binding-protein ligands
Avtorji:Russo, Anna (Avtor)
Scognamiglio, Pasqualina Liana (Avtor)
Hong Enriquez, Rolando Pablo (Avtor)
Santambrogio, Carlo (Avtor)
Grandori, Rita (Avtor)
Marasco, Daniela (Avtor)
Giordano, Antonio (Avtor)
Scoles, Giacinto (Avtor)
Fortuna, Sara (Avtor)
Datoteke:.pdf 11_Russo_MBP.pdf (4,27 MB)
 
Jezik:Angleški jezik
Vrsta gradiva:Delo ni kategorizirano (r6)
Tipologija:1.01 - Izvirni znanstveni članek
Organizacija:UNG - Univerza v Novi Gorici
Opis:Short peptides can be designed in silico and synthesized through automated techniques, making them advantageous and versatile protein binders. A number of docking-based algorithms allow for a computational screening of peptides as binders. Here we developed ex-novo peptides targeting the maltose site of the Maltose Binding Protein, the prototypical system for the study of protein ligand recognition. We used a Monte Carlo based protocol, to computationally evolve a set of octapeptides starting from a polialanine sequence. We screened in silico the candidate peptides and characterized their binding abilities by surface plasmon resonance, fluorescence and electrospray ionization mass spectrometry assays. These experiments showed the designed binders to recognize their target with micromolar affinity. We finally discuss the obtained results in the light of further improvement in the ex-novo optimization of peptide based binders.
Ključne besede:peptides, docking, optimisation, computation, maltose binding protein, probe, ligand
Leto izida:2015
Št. strani:16
Številčenje:8, 10
COBISS_ID:4536059  Povezava se odpre v novem oknu
URN:URN:SI:UNG:REP:Z4VVUB3F
DOI:10.1371/journal.pone.0133571 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:PLoS ONE
Založnik:Public Library of Science
ISSN:1932-6203
Leto izida:2015

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