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     COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
AND THE SCHOOL OF PHYSICS, ASTRONOMY, & COMPUTATIONAL SCIENCES
                            (CSI 898-Sec 001)
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           Why can't we engineer drugs on a computer yet?

                            Michael Shirts
   Department of Chemical Engineering, University of Virginia,
                        Charlottesville, VA

The number of new drugs approved by the FDA has gradually slowed over
the last two decades, despite ever increasing money devoted to R&D.
The complexity of biomolecular interactions has greatly limited the
ability to model and design small molecule drugs.  This has meant that
drug design has remained somewhat of a black art, relying on many ad
hoc assumptions and on the intuitive insights of experienced medicinal
chemists.  What are the barriers that need to be overcome in order to
model drug-ligand binding affinities effectively? Is there a hope to
change the process of designing drugs with high affinities and a
specific mode action from a trial-and-error art to a nanoscale
engineering process?  I will discuss recent work in our lab and other labs
that can potentially push these calculations down to a more reasonable
computational cost and into a place the pharmaceutical workflow, as
well as the barriers that still remain to making molecular simulation
useful in industrial drug design.

                          November 11, 2013
                               4:30 pm
              Exploratory Hall, room 3301, Fairfax Campus

Refreshments will be served at 4:15 PM.
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Find the schedule at http://www.cmasc.gmu.edu/seminars.htm