BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:How can we see biomolecular structure and dynamics by measuring si
 de-chain chemical shifts? - Aleksandr Sahakyan
DTSTART:20110224T131000Z
DTEND:20110224T140000Z
UID:TALK29378@talks.cam.ac.uk
CONTACT:Dr Per Ola Kristensson
DESCRIPTION:In this talk\, we shall see why biomolecular structure determi
 nation and deciphering the dynamics assigned to a given 3D structure is im
 portant. Then\, we shall differentiate chemical shifts from "shifted chemi
 cals" and move on to the description of a new method to determine and vali
 date protein structure and dynamics via a hybrid theory-experiment approac
 h. Do not read the rest!\n\nIn contrasts to the ever-growing use of the NM
 R observables that stem from protein backbone atoms\, there have been a fe
 w studies on the structure - NMR chemical shift interconnection for the pr
 otein amino acid residue side-chains. Proteins are rich of side-chain meth
 yls and conjugated rings\, many of which\, owing to their hydrophobic natu
 re\, are more frequently placed at the inner core and protein-protein inte
 rfaces. Thus\, naturally incorporated in proteins\, those side-chains are 
 excellent probes of biomolecular structure\, dynamics and recognition. Thi
 s work targets the development and exploitation of the structure-based pre
 dictors of methylic and aromatic side-chain chemical shifts by incorporati
 ng the terms that are intrinsically convenient for the introduction of res
 training forces in future molecular dynamics simulations. The predictors a
 re tested for their usefulness in validation of protein structures and dyn
 amical ensembles\, as well as in scoring different protein docking proposa
 ls. The web server and stand-alone programme implementations are created t
 o facilitate the usage of the developed tools. Their performance is demons
 trated to already provide an excellent opportunity for their immediate imp
 lementation in restrained simulations to refine protein structure and dyna
 mics from the side-chain perspective.
LOCATION:Entertaining Room\, Darwin College
END:VEVENT
END:VCALENDAR