New activity in the Dynamics theme: Simulation, Theory, and Software Development for Anisotropic Systems

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Theoretical chemist Mikael Lund is part of a new sub-activity of the Dynamics theme. It will run for one to two years and focus on advancing theoretical models that are currently used to understand and predict experimental data generated by MAX IV.

– The models we have today are limited. They are often based on spherical objects which makes it hard to analyse complex molecules, such as proteins, says Mikael Lund, professor at the Division of Theoretical Chemistry at Lund University and Dynamics Core Group Member.

Besides being an intrinsically difficult scientific problem, another issue is that more advanced, exisiting models are often not readily available for commonun use, but caters to a very specialized audience.

– As we are starting to generate more and more experimental data from large infrastructures like MAX IV and ESS, we also have to start focusing on creating models to fully understand the results.

Why is this work important? For lots of reasons according to Mikael Lund. The primary aim is to push research in soft matter and life sciences. Then beyond that, there are the many applications in society - for example in bio-pharma, where proteins are used to develop medicines, and in the food industry.

– If we can find out more about stability in protein systems, we can design better drugs to cure disease. Models are very important in this process as they give us hints how to make protein modifications, for example.

In the food industry, proteins are used to change the texture, taste and appearance of food.

– The food industry use molecular information about proteins to change the texture of what we eat. This allows for new types of food products such as plant based milk. Understanding how proteins behave, properties like colour and taste can be tailored.

 – It’s a circular relationship: experiments help us develop models, while models help us predict and understand experiments. Another important aspect of modelling is that the possiblility to guide experiments in new directions

The first event of the sub-activity is a workshop, taking place in October 2019. It will bring together chemists, physicists and computer scientists.

– We want to identify people who will be a good match working in this area. Then begin to map out what currently exists, and what is needed, he concludes.

About the Dynamics theme

The theme "dynamics" addresses time dependent phenomena, such as biological processes, motion of biomolecules and colloids, or transport processes in hard matter, utilizing the accessible time and length scales with neutrons and X-rays, and the coherent properties of MAX IV.

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