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CATEGORIES:Theory - Chemistry Research Interest Group
SUMMARY:Using the Energy Landscape to Elucidate Protein-Li
 gand Interactions - Alasdair Keith\, University of
  Cambridge
DTSTART;TZID=Europe/London:20190529T141500
DTEND;TZID=Europe/London:20190529T143500
UID:TALK115069AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/115069
DESCRIPTION:Due to polymorphism and the long timescales involv
 ed\, it is difficult to characterise the precise n
 ature of protein-ligand interactions experimentall
 y. Many biological systems exhibit broken ergodici
 ty\, thus limiting the usefulness of standard mole
 cular dynamics and Monte Carlo procedures. Basin-h
 opping and discrete path sampling provide alternat
 ive techniques that can effectively explore config
 uration space and provide data to construct kineti
 c transition networks\, respectively. These method
 s have been applied to the enzyme HemS\, which exp
 eriment suggests can regulate haem and NADH intera
 ctions to control a novel oxygen-independent haem-
 breakdown process. Specifically\, the results pres
 ented provide new insight into the conformation of
  a double-phenylalanine gate – thought to be essen
 tial to the regulatory nature of the protein – and
  its response to the approach of NADH towards haem
 .
LOCATION:Department of Chemistry\, Cambridge\, Unilever lec
 ture theatre
CONTACT:Lisa Masters
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