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SUMMARY:Sampled Energy Landscapes:  Analysis and Comparison - Frederic Caz
 als\, Inria Sophia-Antipolis\, Algorithms-Biology-Structure
DTSTART:20150204T141500Z
DTEND:20150204T151500Z
UID:TALK57067@talks.cam.ac.uk
CONTACT:Lucy Colwell
DESCRIPTION:This talk will discuss algorithms to analyze and compare sampl
 ed energy landscapes of (bio-)molecular systems.\n\nIn the first part\, a 
 generic algorithm to analyze a height field i.e. a collection of conformat
 ions each endowed with an elevation\, will be presented. The algorithm all
 ows identifying persistent local minima (or maxima)\, their attraction bas
 ins\, and connexions across saddles.  Two applications of the algorithm wi
 ll be discussed\, namely to study a sampled energy landscape (focus on loc
 al minima and index one saddles)\, and to perform density based clustering
  of conformations (focus on local maxima and index d-1 saddles).\n\nIn the
  second part\, an algorithm to compare two (sampled) energy landscapes wil
 l be outlined. The strategy\, based on optimal transportation theory\, con
 sists of computing a least cost mapping between the basins\, compatible wi
 th the transition paths known on both landscapes.\n\nIllustrations will be
  provided for a simplified protein model (a BLN69 model)\, whose landscape
  has been exhaustively studied in the literature.\n\n\nReferences:\n\nF. C
 azals and T. Dreyfus and D. Mazauric and A. Roth and C. H. Robert\, Confor
 mational Ensembles and Sampled Energy Landscapes: Analysis and Comparison\
 , under revision\, 2014.  \nPreprint: https://hal.archives-ouvertes.fr/hal
 -01076317\n\nF. Cazals and D. Mazauric\, Mass Transportation Problems with
  Connectivity Constraints\, with Applications to Energy Landscape Comparis
 on\, submitted\, 2014.  \nPreprint: https://hal.archives-ouvertes.fr/hal-0
 1090705
LOCATION:Department of Chemistry\, Cambridge\, Pfizer lecture theatre
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