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Massive experimentally-guided MD simulations to study the effect of driver mutations in pathological conformational transitions of proteins

Project MEGASIM
Research Area Bio Sciences
Principal Investigator(s) Dr. Francesco Luigi Gervasio
Institution(s)
  • Cambridge University, UK
  • Spanish National Cancer Research Centre, Madrid, Spain

Abstract

The large-scale dynamics of bio-molecules plays a central role in their function. Its deregulation may lead to several pathological conditions, including cancer and neurological disorders. The aim of this project is to merge the computational methods developed to analyze long dynamics with NMR with enhanced sampling MD methods to obtain a powerful experimental-based framework to study large-scale conformational transitions in biomolecules. This framework will be used on the exceptional computational facilities provided by DEISA to study the effect of driver mutations in altering the natural activation dynamics of kinases and folding dynamics and aggregation of the Prion Proteins. Insight in these fundamental issues could enhance our understanding of cancer and of Transmissible Spongiform Encefalopathies.

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