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SUMMARY:Energy Landscape of Hybrid Restraint Functions Based on NMR Data -
  Yifei Wang\, University of Cambridge
DTSTART:20220202T150000Z
DTEND:20220202T153000Z
UID:TALK168008@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:NMR measurements provide various observables (e.g. chemical sh
 ifts\, dipolar coupling\, and bond orientation)\, from which the protein s
 tructures may be predicted. Calculating these observables as a function of
  molecular geometry\, combined with an appropriately weighted atomistic em
 pirical force field will give hybrid potentials. Sampling of such potentia
 ls will give conformations that are compatible with the experiments. The e
 fficiency of structure prediction will thus be enhanced by excluding incom
 patible configuration space. Hybrid potentials are also capable of correct
 ing systematic errors introduced by the underlying empirical force field. 
 The application involves protein E of SARS-CoV-2\, sarcolipin\, and phosph
 olamban.
LOCATION:Zoom
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