FreezeAlz · Theoretical prediction of spectral biomarkers for Alzheimer's disease enabled by highly efficient and adaptable mutli-level response methods
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2017-07-01 → 2019-06-30
- EU contribution
- €173,857
- Participants
- 1
- Scheme
- MSCA-IF
Lines connect the coordinator with its partners.
Results in brief
Theoretical prediction of spectral biomarkers for Alzheimer's disease enabled by highly efficient and adaptable mutli-level response methods
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. There is, hence, a great need for efficient and adaptive theoretical models capable of incorporating the essential factors in spectra calculations of biomolecular systems sufficiently accurately. The aim of this project is to combine the advantages of several state-of-the-art computational methods and thereby to devise efficient and adaptable methodologies for assisting the interpretation of existing spectra and predicting the performance of new candidates for biomarkers with respect to spectral discrimination of amyloid protein misfolds leading to an improved early-stage detection and more nuanced diagnosis of diseases such as Alzheimer’s and Parkinson’s disease. Currently ca. 6.4 mio EU citizens suffer from dementia and this number is expected to increase significantly within the next decades. Thus, early and nuanced diagnosis of neurodegenerative diseases is of great interest to the European society as such: It will allow a well-tailored medical treatment and thereby increase the patients’ life quality, which will in turn reduce the economic burden.
Data: CORDIS, © European Union
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 predictingthe 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.
Original text from CORDIS.
Participants
- KUNGLIGA TEKNISKA HOEGSKOLAN · StockholmCoordinatorSweden
Links
Data: CORDIS, © European Union