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Binding sites for luminescent amyloid biomarkers from non-biased molecular dynamics simulations
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
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..
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2018 (English)In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 54, no 24, p. 3030-3033Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2018. Vol. 54, no 24, p. 3030-3033
National Category
Chemical Sciences
Identifiers
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
Funder
Swedish e‐Science Research CenterSwedish Research Council, 621-2014-4646
Note

QC 20180411

Available from: 2018-04-11 Created: 2018-04-11 Last updated: 2018-04-11Bibliographically approved

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Norman, P.

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