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SUMMARY:Energy Landscapes of Biomolecules - Dr David Wales - Department of
  Chemistry\, Cambridge
DTSTART:20060623T145000Z
DTEND:20060623T153500Z
UID:TALK5084@talks.cam.ac.uk
CONTACT:Duncan Simpson
DESCRIPTION:The potential energy surface of any system determines all the 
 observable thermodynamic\, kinetic and structural properties that involve 
 a single electronic state. Addressing these properties directly in terms o
 f energy landscapes has provided new insight in a wide range of apparently
  disparate fields. In particular\, the non-random seaches that lead to pro
 tein folding\, self-assembly\, crystallisation\, and magic numbers in mole
 cular beams are probably all encoded within the structure of the potential
  energy surface. Examples will be illustrated for atomic and molecular clu
 sters\, peptides and small proteins\, bulk matter\, and a simple model of 
 a virus capsid. New methods have been derived to calculate properties such
  as heat capacities and rate constants in terms of stationary points of th
 e potential energy surface (minima and transition states). These tools ena
 ble us to tackle time and length scales that are inaccessible to conventio
 nal simulations. Results will be discussed for folding of met-enkephalin\,
  the GB1 peptide\, the villin headpiece subdomain\, coarse-grained models 
 of protein L and protein G\, and misfolding of a coiled-coil trimer.\n
LOCATION:Emmanuel College Cambridge
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