Welcome to the Concept Lab

The CONCEPT Lab started in 2014, in the IIT headquarters in Genova, under the direction of Dr. Walter Rocchia. Within this team, scientists of different background, from chemistry to engineering, work side-by-side with the main goal to foster the transformation of ideas and models into highly efficient computational implementations.

At present, we are focusing our efforts along the following main directions:

  • developing new algorithms to accelerate the simulation of processes of pharmaceutical and biological relevance, such as the interaction between proteins and drug candidates;
  • improving the description of systems from the nanoscale to the mesoscale by means of continuum electrostatics and advanced implicit solvent methods, with particular attention devoted to the description and calculation of molecular surfaces;
  • developing highly scalable machine learning methods for the analysis of large data produced by microsecond-long molecular dynamics simulations.

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