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SUMMARY:From kB to kB: Universal and Efficient Entropy Estimation using a 
 Compression Algorithm - Professor Roy Beck-Barkai\, Tel-Aviv University
DTSTART:20180523T131500Z
DTEND:20180523T141500Z
UID:TALK100858@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Entropy and free-energy estimation are key in thermodynamic ch
 aracterization of simulated systems ranging from spin models through polym
 ers\, colloids\, protein structure\, and drug-design. Current techniques s
 uffer from being model specific\, requiring abundant computation resources
  and simulation at conditions far from the studied realization. In this ta
 lk\, I will present a novel universal scheme to calculate entropy using lo
 ssless compression algorithms and validate it on simulated systems of incr
 easing complexity. Our results show accurate entropy values compared to be
 nchmark calculations while being computationally effective. In molecular-d
 ynamics simulations of protein folding\, we exhibit unmatched detection ca
 pability of the folded states by measuring previously undetectable entropy
  fluctuations along the simulation timeline. Such entropy evaluation opens
  a new window onto the dynamics of complex systems and allows efficient fr
 ee-energy calculations.\n
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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