BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:DNA recognition studied by molecular simulations - Zakrzewska\, K 
 (BPC\, Paris\, France)
DTSTART:20120905T131000Z
DTEND:20120905T135000Z
UID:TALK39545@talks.cam.ac.uk
CONTACT:Mustapha Amrani
DESCRIPTION:In order to fulfill its biological role DNA has to interact wi
 th other molecules\, ranging from small ligands to protein complexes. In m
 any cases these molecules intercalate\, at least partially\, into DNA. Thi
 s intercalation can involve the conjugated rings of a drug\, or the hydrop
 hobic side chains of a protein. How different DNA binding molecules find t
 heir target sites\, and what role intercalation plays in this mechanism\, 
 is still not understood. We try to answer these questions by analyzing the
  energetic and mechanistic aspects of recognition using molecular simulati
 ons at the atomic level. Results will be presented for binding a small dru
 g\, daunomycin\, and for binding a protein\, SRY\, a mammalian transcripti
 on factor. We will show that daunomycin intercalates into DNA by a complex
 \, multistep process\, starting with an intermediate\, minor groove bound 
 state. In the case of SRY\, the mechanism of DNA sequence specificity\, vi
 a deformation of the double helix\, will be discussed. References: A syste
 matic molecular dynamics study of nearest-neighbor effects on base pair an
 d base pair step conformations and fluctuations in B-DNA\, R.Lavery et al.
  Nucl. Acids Res. (2010) 38(1): 299-313 ProteinDNA Recognition Triggered b
 y a DNA Conformational Switch\, 
B. Bouvier et al\, Angew. Chem. Int. Ed
 . 2011\, 50\, 6516 6518 Multistep Drug Intercalation: Molecular Dynamics a
 nd Free Energy Studies of the Binding of Daunomycin to DNA\, M. Wilhelm et
  al\, JACS (2012)\, published on line.\n
LOCATION:Seminar Room 1\, Newton Institute
END:VEVENT
END:VCALENDAR