Assistant Professor Jógvan Magnus Haugaard Olsen DTU Chemistry. Photo: Thomas Frandsen/VILLUM FONDEN

Computer simulations to increase knowledge about biomolecules

Friday 19 Mar 21
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Jógvan Magnus Haugaard Olsen
Assistant Professor
DTU Chemistry

Spectroscopy

Spectroscopy is essential to advance our understanding of the structure and function of biological molecules.

However, the analysis and interpretation of experimental spectroscopic studies can be very difficult partly due to the complexity of the molecules and the use of advanced spectroscopic techniques.

Therefore, computational methods are needed to solve that challenge. Learn more about spectroscopy (Danish).

 

About Jógvan Magnus Haugaard Olsen

Assistant Professor Jógvan Magnus Haugaard Olsen was employed at DTU Chemistry on 1 March 2021 in the Section of Physical and Biophysical Chemistry.

Magnus comes from a position at Aarhus University and brings a Villum Young Investigator 2020 grant of MDKK 9.7.

The grant funds the project, where Magnus, a postdoc, and two PhD students develop computational methods that can simulate a wide range of biomolecular spectroscopies and thus be used to interpret the results of experimental studies.

Studies of biomolecules are a complex area. New Assistant Professor Jógvan Magnus Haugaard Olsen at DTU Chemistry is researching computational methods that will increase knowledge about the properties of biomolecules down to the atomic level.

A biomolecule is a molecule that is found naturally in all living organisms. We humans ourselves are made up of biomolecules. Yet there is still much we do not know about their properties. Jógvan Magnus Haugaard Olsen is a new Assistant Professor at DTU Chemistry. He develops computational models and methods that will contribute to a greater understanding of the properties of biomolecules - basic research that can be used in both other research areas and for the development of medicine, food safety, laser treatments, etc.

Learn more when Magnus explains his research and why there is a need to research computational methods and models to study biomolecules.

Why is it important to research the structure and properties of biomolecules?
In my research, I develop and use computational models and methods to simulate spectroscopic processes in biomolecules, such as proteins and nucleic acids. In other words, we use computers to mimic the response of biomolecules when exposed to electromagnetic radiation. Thus, we can gain detailed insight into their physical and chemical properties right down to the molecular and atomic levels, and that information we can use to interpret experimental spectroscopic studies. The combination of computational and experimental spectroscopy contributes to a deeper understanding of the structure, properties, and function of biomolecules. Therefore, we must develop computational methodology corresponding to the experimental capabilities.

What results can you become better at interpreting?
It can be very difficult to interpret spectra from experimental studies of biomolecules, partly because of their size and complexity. For example, the spectra may be crowded or contain ambiguous signals. We can solve this challenge with the help of computer simulations, which can provide a direct connection between the individual signals and their underlying mechanisms.

"We use computers to mimic the response of biomolecules when exposed to electromagnetic radiation. Thus, we can gain detailed insight into their physical and chemical properties right down to the molecular and atomic levels"
Assistant Professor Jógvan Magnus Haugaard Olsen

An example of where computer simulations will be useful is for analyzing the vibrational spectra of proteins. Time-resolved infrared (IR) spectroscopy is highly suitable for detecting even small structural changes in proteins, for example, in connection with a reaction. To assign the peaks in the spectra to specific vibrational states, one introduces mutations in the protein and observes how it affects the spectra. However, this is not always straightforward because there is a risk that the mutation will affect the mechanism being studied in an unfortunate and unpredictable way. By using computer simulations to analyze the spectra, it will be possible to reduce or completely avoid having to perform such mutational analyzes.

What results do you hope to achieve?
My research aims to make it possible to use computer simulations to interpret and predict the outcome of experimental spectroscopic studies of biomolecules. This will benefit both basic and applied research within biomolecular sciences, such as biochemistry, biophysics, and photobiology. Another perspective is to use the methodology to develop new biological tools and materials with improved properties that can be used, for example, in biophotonics and optogenetics. The latter is a method that enables researchers to turn on and off brain cells using a combination of light and genetic engineering.

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