[Todos] Coloquios del Departamento de Física (Jueves 6/9 14hs, Aula Seminario)

[pdmitruk en df.uba.ar]

Recordamos el coloquio de esta semana,

COLOQUIOS DEL DEPARTAMENTO DE FÍSICA FCEYN - UBA

http://www.df.uba.ar

Charlas, café y masitas

En el Aula Seminario, 2do piso, Pabellón I, Ciudad Universitaria

Jueves 6/9, 14hs:

PROTEINS IN MOTION
  
MICHELE PARRINELLO

Dept. of Chemistry and Applied Biosciences, ETH Zurich and 
Fac. di Informatica, Ist. di Sc. Computazionali, Univ. della Svizzera
Italiana

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.
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