Proteins in Motion

Michele Parrinello

Dept of Chemistry and Applied Biosciences, ETH Zurich

and Fac. Informatica, Ist. Sc. Comput., Univ. della Svizzera Italiana

Jueves 6/9/2012, 14 hs
Aula Seminario, 2do piso, Pabellón I

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.