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SUMMARY:Atomistic and Locally Rigidified Energy Landscapes for Protein Fol
 ding - Jerelle Joseph
DTSTART:20151120T120000Z
DTEND:20151120T122000Z
UID:TALK61369@talks.cam.ac.uk
CONTACT:Alex Thom
DESCRIPTION:As the number of atoms in proteins increases\, so too does the
  complexity of the underlying potential energy surface. Hence treating set
 s of atoms as local rigid bodies becomes appealing\, since this approach r
 educes the number of degrees of freedom\, leading to shorter computer simu
 lation times. The usefulness of local rigidication has been demonstrated i
 n the context of basin-hopping global optimisation\, where significant red
 uctions in mean first encounter times were observed. However\, the effects
  of this formalism on predicted protein folding kinetics and mechanisms ha
 ve not yet been benchmarked. Investigating these effects requires a system
 atic study of the transformation of the energy landscape as increasingly l
 arger domains of atoms are locally rigidified and is the focus of my prese
 ntation. 
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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