Michele Parrinello

Title

Proteins in Motion

Abstract

Structural biology has played a major role in the way we understand the way protein operates and work. Still the knowledge of the structure alone offers a limited insight into the protein dynamics. In this respect molecular dynamics can play a major role in complementing the experiments and in getting precious dynamical information. However biomolecules are characterized by complex and rough landscapes and their functionality relies in a delicate balance between enthalpy and entropy. Accurate sampling of the phase space is therefore necessary but the limited time scale that is accessible with modern commercially available computers hampers it. Accelerated sampling techniques are therefore necessary. Here we discuss metadynamics which allows efficient sampling and permits an accurate reconstruction of the free energy landscape. We shall show that phenomena that take place on the time scale of milliseconds can be accurately sampled and subtle phenomena like allosteric interaction understood in detail.