Repozitorij Univerze v Novi Gorici

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Naslov:Molecular dynamics simulations and docking enable to explore the biophysical factors controlling the yields of engineered nanobodies
Avtorji:ID Soler, Miguel, SISSA (Avtor)
ID De Marco, Ario, UNG (Avtor)
ID Fortuna, Sara, UNG (Avtor)
Datoteke:.pdf Soler_et_al-2016-Scientific_Reports.pdf (1,95 MB)
MD5: 8FFF6923296A39E23851D624572720B9
 
Jezik:Angleški jezik
Vrsta gradiva:Delo ni kategorizirano
Tipologija:1.01 - Izvirni znanstveni članek
Organizacija:UNG - Univerza v Novi Gorici
Opis:Nanobodies (VHHs) have proved to be valuable substitutes of conventional antibodies for molecular recognition. Their small size represents a precious advantage for rational mutagenesis based on modelling. Here we address the problem of predicting how Camelidae nanobody sequences can tolerate mutations by developing a simulation protocol based on all-atom molecular dynamics and wholemolecule docking. The method was tested on two sets of nanobodies characterized experimentally for their biophysical features. One set contained point mutations introduced to humanize a wild type sequence, in the second the CDRs were swapped between single-domain frameworks with Camelidae and human hallmarks. The method resulted in accurate scoring approaches to predict experimental yields and enabled to identify the structural modifications induced by mutations. This work is a promising tool for the in silico development of single-domain antibodies and opens the opportunity to customize single functional domains of larger macromolecules
Ključne besede:nanobodies, molecular dynamics, modeling, antibody solubility
Verzija publikacije:Objavljena publikacija
Leto izida:2016
Št. strani:11
Številčenje:6:34869 |
PID:20.500.12556/RUNG-2698 Novo okno
COBISS.SI-ID:4531707 Novo okno
DOI:10.1038/srep34869 Novo okno
NUK URN:URN:SI:UNG:REP:LFCPDQKV
Datum objave v RUNG:11.10.2016
Število ogledov:4555
Število prenosov:244
Metapodatki:XML RDF-CHPDL DC-XML DC-RDF
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Gradivo je del revije

Naslov:Scientific Reports
Založnik:Springer Nature Publishing
Leto izida:2016

Gradivo je financirano iz projekta

Financer:ARRS - Agencija za raziskovalno dejavnost Republike Slovenije
Številka projekta:N4-0046

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:11.10.2016

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