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Theoretical prediction of spectral biomarkers for Alzheimer's disease enabled by highly efficient and adaptable mutli-level response methods

Total Cost €


EC-Contrib. €






Project "FreezeAlz" data sheet

The following table provides information about the project.


Organization address
postcode: 100 44

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Sweden [SE]
 Project website
 Total cost 173˙857 €
 EC max contribution 173˙857 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2016
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2017
 Duration (year-month-day) from 2017-07-01   to  2019-06-30


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 


 Project objective

Luminescent conjugated oligothiophenes are highly promising candidates for biomarkers for amyloid misfolds and thereby for early-stage detection of neurodegenerative diseases such as Alzheimer’s and Parkinson's disease. The elucidation of the microscopic mechanism and design principles behind these biomarkers requires theoretical assistance. Finding suitable theoretical models that allow sufficiently accurate spectra calculations for such large, dynamic, and complex biomolecular systems is a highly challenging task: In practice, it is currently neither possible to include all possible factors, nor to rigorously test their importance for the actual simulation. There is, hence, a great need for efficient and adaptive theoretical models capable of incorporating the essential factors in spectra calculation of biomolecular systems sufficiently accurately. In order to devise an efficient and adaptable methodology for assisting the interpretation of existing spectra and predicting the performance of new candidates for biomarkers, we will combine the advantages of several state-of-the-art computational methods. More precisely, we will combine the so-called frozen density embedding scheme with linear scaling density functional theory techniques and incorporate additional polarization effects in a manner inspired by the polarizable embedding method. We will moreover devise efficient and pragmatically adaptable schemes to accurately capture vibrational coupling in these spectra. All these method developments will be done in close collaboration with groups conducting the actual experiments. In this way, a strong interdisciplinary research project will be established. Still, the formulation and implementation of the new methods will be as general as possible in order to devise flexible methods that can easily be adapted to assist the investigation of also other future scientific questions.


year authors and title journal last update
List of publications.
2018 Carolin König, Robin Skånberg, Ingrid Hotz, Anders Ynnerman, Patrick Norman, Mathieu Linares
Binding sites for luminescent amyloid biomarkers from non-biased molecular dynamics simulations
published pages: 3030-3033, ISSN: 1359-7345, DOI: 10.1039/C8CC00105G
Chemical Communications 54/24 2019-10-03

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