[Computational-biology] Millisecond-Long Molecular Dynamics Simulations of Proteins on a Special-Purpose Machine

James Prudhomme via comp-bio%40net.bio.net (by jprudhomme from healthtech.com)
Mon Mar 21 14:44:48 EST 2011


Hi all, 

Here's an interesting topic I'd like your thoughts on - please pass along to
your colleagues.

Millisecond-Long Molecular Dynamics Simulations of Proteins on a
Special-Purpose Machine

Molecular dynamics simulation provides a potentially powerful tool for
understanding the behavior
of proteins at an atomic level of detail, but its relevance to drug design
has been limited in part by
the computational demands of such simulations. There's a specialized
supercomputer, called
Anton, that has simulated the behavior of a number of proteins for periods
as long as a 
millisecond-approx. 100 times the length of the longest such simulations
previously published -
revealing pharmaceutically relevant aspects of protein dynamics that were
previously
inaccessible to both computational and experimental study. 

For further information, attend CHI's Structure-Based Drug Design conference
on June
8-10, 2011 in Cambridge, MA. http://www.healthtech.com/sbd

 

*************************



Jim Prudhomme
Cambridge Healthtech Institute
781-972-5400
jprudhomme from healthtech.com

 



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