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SUMMARY:Small &amp\; Large Challenges for Molecular Simulation in Drug Dis
 covery - Erik Lindahl
DTSTART:20160512T144500Z
DTEND:20160512T154500Z
UID:TALK66253@talks.cam.ac.uk
CONTACT:Daniel Cole
DESCRIPTION:Molecular dynamics simulation has evolved from a niche techniq
 ue in theoretical physics and chemistry into a standard method widely used
  by experimental labs\, for instance when publishing new experimental stru
 ctures. However\, while much of the seemingly highest impact work has been
  colourful pictures of amazing molecules simulated for months or years\, t
 he field has undergone a silent revolution: We are finally sampling simula
 tions of small molecules sufficiently to properly assess errors\, force fi
 elds have improved tremendously\, and new techniques such as GPU accelerat
 ion make it possible to screen hundreds or thousands of molecules in mere 
 days - simulations can be both accurate and precise\, and in some cases th
 ey can provide information not accessible e.g. with docking methods. I wil
 l describe some of our own work both in molecular simulation method develo
 pment and applications to understand drug interactions in ligand-gated ion
  channels. I will also reflect both on failures (in particular our own) an
 d successes of simulations over the last decade or two\, highlight some of
  the amazing work done by a large number of groups in the community\, and 
 not least try to make some predictions about challenges we might be able t
 o solve in the next few years.
LOCATION:Maxwell Centre\, JJ Thomson Seminar Room
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