How efficient surface representation can aid bio-molecular simulation

The progress of powerful experimental techniques such as Cryo--?Electron Microscopy represents a remarkable opportunity but also a significant challenge for computational techniques, which aim at extracting useful information and predicting the behavior of bio molecular systems. While pioneering attempts to perform molecular dynamics Simulation at this scale by means of super--?computers have been made, there still is the compelling need for enabling tools and approaches able to routinely analyze this kind of structures, identifying, for instance, interaction hot spots or new target regions for next generation drug discovery .... contact: carlo.defalco@polimi.it