Molecular Dynamics Simulation
and Modelling
Classical MD simulation is a technique based on a numerical integration of newtonian equations of motion for each atom of the system; once a suitable potential has been assumed such a technique provides an accurate and detailed information, at atomic resolution, for times ranging, at the present, from femto- to nano or even micro-seconds. It has been revealed to be a useful tool for obtaining new insights into the relationship between structure, dynamics and functionality of protein systems.
Our MD simulation activity, which covers different research topics, is developed in close connection with the experimental investigations.
The main research lines involving MD simulation are:
MD
SIMULATION OF PROTEINS IMMOBILIZED ONTO GOLD SUBSTRATES