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SUMMARY:Quantum mechanically derived biological force fields - Daniel Cole
 \, Theory of Condensed Matter Group\, Cavendish Laboratory
DTSTART:20160512T161500Z
DTEND:20160512T164500Z
UID:TALK65669@talks.cam.ac.uk
CONTACT:Daniel Cole
DESCRIPTION:Computational free energy methods have the potential to increa
 se the\nefficiency of the drug discovery process by focusing experimental\
 ninvestigations on small molecules that are predicted to provide\ntherapeu
 tic benefit. However\, the predictive accuracy of these methods\ndepends c
 ritically on the underlying molecular mechanics force field\nthat is used 
 to describe intermolecular interactions. In this talk\, I\nwill describe p
 rogress towards our goal of improving the efficiency of\ncomputer-aided dr
 ug design by deriving system-specific force fields for\nbiological macromo
 lecules directly from large-scale quantum mechanical\ncalculations.
LOCATION:Maxwell Centre\, JJ Thomson Seminar Room
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