Research being conducted by the Focus Group Integrative Structural Biology was centered on the development and application of computational methods to describe the behavior of biological molecules at high resolution. We were interested in enabling the use of computer simulations to provide accurate descriptions of the behavior of proteins and nucleic acids in such a way as to predict the effect of mutations or those resulting from the interactions with other molecules.
We utilized molecular dynamics simulations that are based on physical derived models of proteins, nucleic acid and other biological molecules to accomplish our research targets. The group integrates the data resulting from structural biology techniques such as nuclear magnetic resonance (NMR spectroscopy), small angle x-ray scattering (SAXS) and cryo-electron microscopy, making use of techniques derived from information theory and statistics. In this way, we aimed at improving the quality of physical models employed in computer simulations to provide robust and quantitative descriptions of biological systems that can be used to rationally design new experiments.
Publications by the Focus Group