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Visualizing Molecular Structural Dynamics

Final Report Summary - VISDYNAMICS (Visualizing Molecular Structural Dynamics)

This Marie Curie European Reintegration (ERG) grant provided research funding to Dr. Sebastian Westenhoff. Dr. Westenhoff previously held a Marie Curie postdoctorial research position and became, with the support of this ERG grant, an assistant professor in biophysical chemistry at the University of Gothenburg. The ERG grant was active from 2011 and 2014.

Scientific progress and results
The funding was provided to support Dr. Westenhoff in establishing a research group with the overall goal to visualize structural dynamics of molecular systems. This research connects biology, physics and chemistry. Direct observation of molecular dynamics is expected to lead to enormous scientific advances, but it was - and continuous to be - experimentally challenging.

In this project, Dr. Westenhoff proposed to further develop and use time-resolved wide angle X-ray scattering (WAXS) as a method to measure molecular structural dynamics. Two specific experiments were proposed (1) to measure structural dynamics of the structural relaxation of photoexcited organic semiconductors and (2) to identify the conformations and dynamics of reaction intermediates when two lipid bilayer fuse.

Within this project, molecular structural dynamics were observed using time-resolved WAXS. The technique was further developed and its applicability was broadened. A time-saving method for the computational analysis of time-resolved WAXS data was developed and published (Niebling et al., J App Cryst, 2014). The specific scientific goals of the proposal however could not be achieved. Experiments towards goal (1) were undertaken, but no significant signal was detected. Towards goal (2) several experimental attempts and strategies were tried but again no significant signal of an fusion intermediate was detected.

Instead, the project and in particular the development of time-resolved WAXS was critical for a breakthrough in another research question. Dr. Westenhoff and his team identified a large structural rearrangement in a sensory photoreceptor protein (Takala et al., Nature 2014). This protein, which is involved in sensing light levels in plants, bacteria, and fungi, was measured in the second experiment towards the lipid bilayer fusion goal. Since significant signals were observed, the protein was investigated further in a series of time-resolved WAXS experiments. It was then analyzed with the help of the above mentioned simplified analysis scheme.

The funding also made it possible for Dr. Westenhoff to participate in an experiment at the world’s first free electron laser source in Stanford (Arnlund et al., Nature Methods 2014, Johansson et al., Nature Comm 2013).

Career Development Reintegration
This ERG grant financed a small part of Dr. Westenhoff’s salary as Assistant professor at the University of Gothenburg. Dr. Westenhoff has since 2011 attracted significant external funding for his research (an ERC starting grant, two Swedish career award, an assistant professorship and project grants from the Swedish Research Council). He heads now a research group of approximately 10 junior researchers. In 2014, he received tenure and is now permanently employed as Associated Professor at the University of Gothenburg. The value of this research grant towards Dr. Westenhoff’s career development is also manifest in that he is today frequently invited to present at international conferences, that he is reviewing papers on a regular basis, and that he has a number of active collaborations with scientist in Germany, Finland, Sweden and the US.