»Better insight into molecular processes«
My research centres on biomolecular simulations. These simulations rely on atoms as their smallest basic unit, so they differ somewhat from simulations in quantum mechanics, which look at electrons as an even smaller common denominator. With our simulations, the objective is to study how different molecules, for example proteins, organise their behaviour. There are already established methods and computer programs that help researchers study the dynamics of individual proteins. We take these tools and use them as a basis to observe what happens when many different proteins come together and interact. The question then becomes: how do these various molecules behave as a whole?
As a computational chemist, I work very closely with experimental researchers. We need their data as input for our simulations. That might include, for example, data on the crystalline structures of proteins or on the development of force fields, that is, the reciprocal effects occurring between atoms. Based on simulations, I can either predict the outcome of an experiment that still has not happened, or I can reproduce a procedure demonstrated in an experiment to verify the results.
Experiments often result in a string of numbers. Mapping this string onto my simulation gives me detailed information about which values correspond with different processes in the protein. On the screen, for example, I can say: “Look, this is how the protein component is moving; here, one molecule is detaching itself, and here, another is being added”. The visualisation helps us develop a better understanding of molecular processes, which is what I view as one of the most important contributions of simulations.
As a society, it would be incredibly difficult for us to abandon our current path of technological development – although the technological progress we are making is fraught with a host of difficulties. When I say that, I’m thinking about the nuclear threat or climate change, for instance. But nevertheless, I do believe that it makes sense to continue with our research. For me, that means being able to respond to current developments and point to new possibilities for action. In terms of my own work, I want to contribute to our knowledge of biological processes. This will give us the opportunity to enhance our understanding of various different illnesses, for example, which would give us better prospects of finding cures.
Credits: Pablo Castagnola