Visit by Ass. Prof. Magdalena Mozolewska

by Admin

Magdalena Mozolewska is Assistant Professor in research group of Prof. Jan Komorowski in Warsaw working in computational chemistry. She is currently visiting ICM and she will give a seminar on Monday 2017/04/03.

Her talk entitled "Prediction of protein structure by template-based and physics-based methods" and will be at 11:15-12:00 in C8:325.


Prediction of three-dimensional protein structures from amino-acid sequence alone is a very important research field, which combines molecular simulations with bioinformatics. The reason for its importance is the demand for the structures of biologically important proteins, which determines their functions and the fact that experimental determination of protein structures is extremely time- and labor consuming.[1] The most successful approaches to protein-structure prediction are template-based methods or other bioinformatics approaches that strongly rely on the information from structural databases. The physics-based approaches, which rely on the Anfisen thermodynamic hypothesis,[2] according to which the native structure of a protein is the global minimum of the free energy of protein in water, have been less successful compared to knowledge-based approaches. The main reason for their poorer performance is that, generally, the present energy functions are not accurate enough to distinguish native-like structures from non-native structures, even though examples of successful physics-based predictions of protein structures[3–6] and folding simulations at the all-atom[7–9] and coarse-grained level[10–13] are known. Designing methods mixing these two approaches seems to be the best solution, however, due to their complexity, their optimization is much needed.[14,15] On the example of several experiments different tools and ideas of protein structure prediction will be presented with the assessment of their usability.