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

Información del proyecto

FreezeAlz

Identificador del acuerdo de subvención: 745906

DOI

10.3030/745906

Proyecto finalizado el 28 Febrero 2018

Fecha de la firma de la CE 9 Marzo 2017

Fecha de inicio 1 Julio 2017

Fecha de finalización 30 Junio 2019

Financiado con arreglo a

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coste total

€ 173 857,20

Aportación de la UE

€ 173 857,20

Coordinado por

KUNGLIGA TEKNISKA HOEGSKOLAN
Sweden

Objetivo

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.

Ámbito científico (EuroSciVoc)

• ciencias médicas y de la salud › medicina básica › neurología › demencia › alzheimer
• ciencias naturales › ciencias biológicas › bioquímica › biomoléculas › proteínas
• ciencias sociales › sociología › cuestiones sociales › desigualdad social
• ciencias naturales › informática y ciencias de la información › ciencias de la computación
• ciencias médicas y de la salud › medicina básica › neurología › parkinson

Palabras clave

• Multi-level approaches
• theoretical spectropscopy

Programa(s)

• H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions PROGRAMA PRINCIPAL
  
• H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
  

Tema(s)

• MSCA-IF-2016 - Individual Fellowships
  

Régimen de financiación

MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)

Convocatoria de propuestas

H2020-MSCA-IF-2016

Coordinador

KUNGLIGA TEKNISKA HOEGSKOLAN

• Aportación neta de la UEn: € 173 857,20
• Dirección: BRINELLVAGEN 8 ; 100 44 STOCKHOLM ; Suecia
• Región: Östra Sverige › Stockholm › Stockholms län
• Tipo de actividad: Higher or Secondary Education Establishments
• Coste total: € 173 857,20