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SUMMARY:Coarse-Graining Markov State Models - Dr Edina Rosta\, UCL
DTSTART:20211103T143000Z
DTEND:20211103T153000Z
UID:TALK160753@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Markov state models (MSMs) provide a useful framework for unde
 rstanding the kinetics of highly complex systems. Accordingly\, MSM-based 
 methods are increasingly popular to analyse and drive molecular dynamics s
 imulations\, including biasing and unbiasing simulations to enhance sampli
 ng. However\, the dimensionality of these models is still very large when 
 we consider a space of selected discretised collective variables. We devel
 oped kinetics-based coarse graining methods to identify metastable and tra
 nsition states using variational objective functions: the second eigenvalu
 e corresponding to the slowest relaxation time\, and the Kemeny constant\,
  corresponding to the sum of all relaxation times of the system. We show t
 hat these objective functions are closely related to mean first passage ti
 mes that may be easier available in various applications of complex networ
 ks beyond molecular simulations.\n
LOCATION:Dept of Chemistry\, Wolfson Lecture Theatre and Zoom: Meeting ID:
  977 4633 0653 Passcode: 379093
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