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SUMMARY:Clustering and learning reaction coordinates directly using atomic
  positions - Prof Glen Hocky\, New York University
DTSTART:20221121T140000Z
DTEND:20221121T143000Z
UID:TALK192953@talks.cam.ac.uk
CONTACT:Jerelle Joseph
DESCRIPTION:To give meaning to biomolecular processes observed in simulati
 on\, we need to characterize the conformational ensemble in terms of trans
 itions between metastable states. Extensive work has been done to discover
  the metastable states through clustering. Most recent approaches perform 
 dimensionality reduction on a large set of internal coordinates\, followed
  by a clustering technique. In recent work\, we demonstrated that high qua
 lity clustering can be performed through Gaussian Mixture Models directly 
 on positions through a maximum likelihood approach\, if structural alignme
 nt is performed in an iterative fashion that takes into account covariance
 s between residue positions. Following these developments\, we demonstrate
  that dimensionality reduction performed on positions after this procedure
  is a promising technique for developing new reaction coordinates between 
 states. 
LOCATION:Zoom link: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHpt
 UXlRSkppQT09
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