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Recordamos el coloquio de esta semana,<br>
<br>
<br>
<br>
COLOQUIOS DEL DEPARTAMENTO DE FÍSICA FCEYN - UBA<br>
<br>
http://www.df.uba.ar<br>
<br>
<br>
Charlas, café y masitas<br>
<br>
En el Aula Seminario, 2do piso, Pabellón I, Ciudad Universitaria<br>
<br>
Jueves 6/9, 14hs:<br>
<br>
PROTEINS IN MOTION<br>
<br>
MICHELE PARRINELLO<br>
<br>
Dept. of Chemistry and Applied Biosciences, ETH Zurich and <br>
Fac. di Informatica, Ist. di Sc. Computazionali, Univ. della Svizzera<br>
Italiana<br>
<br>
Structural biology has played a major role in the way we understand the<br>
way protein operates and work. Still the knowledge of the structure alone<br>
offers a limited insight into the protein dynamics. In this respect<br>
molecular dynamics can play a major role in complementing the experiments<br>
and in getting precious dynamical information. However biomolecules are<br>
characterized by complex and rough landscapes and their functionality<br>
relies in a delicate balance between enthalpy and entropy.<br>
Accurate sampling of the phase space is therefore necessary but the limited<br>
time scale that is accessible with modern commercially available computers<br>
hampers it. Accelerated sampling techniques are therefore necessary. Here<br>
we discuss metadynamics which allows efficient sampling and permits an<br>
accurate reconstruction of the free energy landscape. We shall show that<br>
phenomena that take place on the time scale of milliseconds can be<br>
accurately sampled and subtle phenomena like allosteric interaction<br>
understood in detail.<br></p>
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