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Binding sites for luminescent amyloid biomarkers from non-biased molecular dynamics simulations
KTH, Skolan för kemi, bioteknologi och hälsa (CBH), Teoretisk kemi och biologi.
Linkopings Univ, Dept Media & Informat Technol, Norrkoping, Sweden..
Linkopings Univ, Dept Media & Informat Technol, Norrkoping, Sweden..ORCID-id: 0000-0001-7285-0483
Linkopings Univ, Dept Media & Informat Technol, Norrkoping, Sweden..
Vise andre og tillknytning
2018 (engelsk)Inngår i: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 54, nr 24, s. 3030-3033Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

A very stable binding site for the interaction between a pentameric oligothiophene and an amyloid-(1-42) fibril has been identified by means of non-biased molecular dynamics simulations. In this site, the probe is locked in an all-trans conformation with a Coulombic binding energy of 1200 kJ mol(-1) due to the interactions between the anionic carboxyl groups of the probe and the cationic epsilon-amino groups in the lysine side chain. Upon binding, the conformationally restricted probes show a pronounced increase in molecular planarity. This is in line with the observed changes in luminescence properties that serve as the foundation for their use as biomarkers.

sted, utgiver, år, opplag, sider
ROYAL SOC CHEMISTRY , 2018. Vol. 54, nr 24, s. 3030-3033
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-225707DOI: 10.1039/c8cc00105gISI: 000428086500019PubMedID: 29512664Scopus ID: 2-s2.0-85044199897OAI: oai:DiVA.org:kth-225707DiVA, id: diva2:1196763
Forskningsfinansiär
Swedish e‐Science Research CenterSwedish Research Council, 621-2014-4646
Merknad

QC 20180411

Tilgjengelig fra: 2018-04-11 Laget: 2018-04-11 Sist oppdatert: 2018-04-11bibliografisk kontrollert

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Norman, P.

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