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SUMMARY:Using the Energy Landscape to Elucidate Protein-Ligand Interaction
 s - Alasdair Keith\, University of Cambridge
DTSTART:20190529T131500Z
DTEND:20190529T133500Z
UID:TALK115069@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Due to polymorphism and the long timescales involved\, it is d
 ifficult to characterise the precise nature of protein-ligand interactions
  experimentally. Many biological systems exhibit broken ergodicity\, thus 
 limiting the usefulness of standard molecular dynamics and Monte Carlo pro
 cedures. Basin-hopping and discrete path sampling provide alternative tech
 niques that can effectively explore configuration space and provide data t
 o construct kinetic transition networks\, respectively. These methods have
  been applied to the enzyme HemS\, which experiment suggests can regulate 
 haem and NADH interactions to control a novel oxygen-independent haem-brea
 kdown process. Specifically\, the results presented provide new insight in
 to the conformation of a double-phenylalanine gate – thought to be essen
 tial to the regulatory nature of the protein – and its response to the a
 pproach of NADH towards haem.
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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