Manuela Maurer, PhD student at the Institute of Molecular Modeling and Simulation and member of the doctoral program BioToP, won the Greta Pifat Mrzljak Award at the „12th International School of Biophysics“(Primošten, Croatia, October 2014).
Content of her poster is a method referred to as computational alchemy. It is used to efficiently calculate differences in free energy between structurally similar molecules. To do so, it employs intentionally non-physical transformations of one or several atoms into others. Such changes are often easier to calculate on a computer than realistic processes. However, due to the laws of thermodynamics the method gives the same results. Calculation of differences in binding free energy of several ligands to the same protein receptor places great demands on computational resources, but is of crucial importance for the understanding of biochemical recognition processes on a molecular level.
This work is supported by the European Research Council and the PhD program „BioToP – Biomolecular Technology of Proteins“, and is supervised by Prof. Chris Oostenbrink.
Website of the PhD program and the institute: