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Naslov: Molecular dynamics simulations and docking enable to explore the biophysical factors controlling the yields of engineered nanobodies Avtorji: Soler, Miguel (Avtor) de Marco, Ario (Avtor) Fortuna, Sara (Avtor) Datoteke:  Soler_et_al-2016-Scientific_Reports.pdf (1,95 MB)   Jezik: Angleški jezik Vrsta gradiva: Delo ni kategorizirano (r6) 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 Leto izida: 2016 Št. strani: 11 Številčenje: 6:34869 | COBISS_ID: 4531707  URN: URN:SI:UNG:REP:LFCPDQKV DOI: 10.1038/srep34869  Licenca: To delo je dosegljivo pod licenco Creative Commons Priznanje avtorstva 4.0 Mednarodna Število ogledov: 3420 Število prenosov: 212 Metapodatki:     Področja: Gradivo ni uvrščeno v področja. Citiraj gradivo Navadno besedilo BibTeX EndNote XML EndNote/Refer RIS ABNT ACM Ref AMA APA Chicago Harvard IEEE ISO 690 MLA Vancouver :

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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 (ARRS)
Program financ.:	Sofinanciranje znanstvenoraziskovalnega sodelovanja med RS in Belgijo
Številka projekta:	N4-0046
Naslov:
Akronim:
ID projekta:	info:eu-repo/grantAgreement/ARRS/Sofinanciranje%20znanstvenoraziskovalnega%20sodelovanja%20med%20RS%20in%20Belgijo/N4-0046

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