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Project

Project type/Form of grant
Title [sv]
In silico studier av magnetiska och svängnings dynamiska egenskaper hos porfyrinen för diagnostiska tillämpningar
Title [en]
In Silico Studies of Magnetic and Vibrational Properties of Porphyrins for Diagnostic Applications
Abstract [en]
We propose a computational investigation of the magnetic and vibrational properties of porphyrin molecules for diagnostic applications. Our e-science investigation builds on the use of large-scale quantum-chemical calculations to unravel the electronic origin of the remarkable properties of porphyrin-based biomolecules. Our first aim is to provide a full quantum-computational description including all influences of the environment (presence of other molecules, dissolvent, and surfaces) as well as the influence of temperature. Our second aim is to utilize the obtained information to predict fingerprints of metal-porphyrin complexes that can be probed with Raman spectroscopy. In particular, these fingerprints can serve as a diagnostic tool for the detection of the blood-born malaria disease. We aim to develop a proof-of-concept biosensor that can be used as a sensitive diagnostic tool to detect malaria pigments.In this project state-of-the-art computational methods will be employed (e.g., ab-initio molecular dynamics, constraint density functional theory, wavefunction-based methods). The project´s added value lies in the linking of two interdisciplinary competences‚Äìtheoretical chemistry at INST and computational physics at UU. Both research competences are needed and their combination enables addressing issues that could not be done by one competence alone. The project´s main impact is the initiating of a novel computational route to provide valuable microscopic insight.
Principal InvestigatorOppeneer, Peter
Coordinating organisation
Uppsala University
Funder
Period
2017-01-01 － 2018-12-31
National Category
Theoretical Chemistry
Identifiers
DiVA, id: project:5535Project, id: 2015-06714_VR

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