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SUMMARY:Modeling reactive events in complex systems - Prof. Eric Vanden-Ei
 jnden\, Courant Institute\, NYU 251\, Mercer Street New York\, NY\, 10012 
DTSTART:20131206T120000Z
DTEND:20131206T130000Z
UID:TALK48763@talks.cam.ac.uk
CONTACT:Dr. Judith B. Rommel
DESCRIPTION:Reactive events such as conformation change of macromolecules\
 , chemical reactions in solution\, nucleation events during phase transiti
 ons\, thermally induced magnetization reversal in micromagnets\, etc.  pos
 e challenges both for computations and modeling. At the simplest level\, t
 hese events can be characterized as the hopping over a free energy barrier
  associated with the motion of the system along some reaction coordinate. 
 Indeed this is the picture underlying classical tools such as transition s
 tate theory or Kramers reaction rate theory\, and it has been successful t
 o explain reactive events in a wide variety of context.  However this pict
 ure presupposes that we know or can guess beforehand what the reaction coo
 rdinate of the event is. In many systems of interest - protein folding\, e
 nzyme kinetics\, protein-protein interactions\, etc. - making such educate
 d guesses is hard if not impossible. The question then arises whether we c
 an develop a more general framework to describe reactive events\, elucidat
 e their pathway and mechanism\, and give a precise meaning to a concept su
 ch as the reaction coordinate. In this talk I will discuss such a framewor
 k\, termed transition path theory (TPT)\, and indicate how it can be used 
 to develop efficient algorithms to accelerate the calculations and analysi
 s of reactive events. As illustrations\, I will discuss the rearrangement 
 of Lennard Jones clusters using the data from David Wales' group and the f
 olding of a pinWW domain.  
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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