Daniele Granata

I graduated in Physics at University of Rome "La Sapienza" in 2009, with a thesis on metabolic networks. I am currently a PhD student in "Physics and Chemistry of Biological Systems" at the International School for Advanced Studies (SISSA) in Trieste, Italy. During my studies I spent some research periods abroad at Stanford University (2006) and at Cambridge University (2010) for my present Phd project.







Research project: Using NMR Chemical Shifts to protein structure determination

NMR spectroscopy plays a major role in the determination of the structures and dynamics of proteins and other biological macromolecules. Chemical shifts, which are the most readily and accurately measurable NMR parameters, are able to reflect with great specificity the conformations of native and nonnative states of proteins and in lots of case they are the only accessible NMR measurements. In collaboration with Michele Vendruscolo and Carlo Camilloni (University of Cambridge), we developed a method to efficiently drive proteins from a partially unfolded state to their folded structure exploiting experimental data of chemical shifts. The approach is based on using a chemical shift predicting tool (CamShift) in a Bias-Exchange Metadynamics framework, which allows fast exploration of conformational space of the protein, recostructing also its free-energy landscape(fig to be added).
In perspective, this study will provide the opportunity to determine the structures for large proteins, now hardly or completely not accessible to NMR analysis.