Transcript Life Sciences: Model Systems for the protein folding problem Jason Crain

Life Sciences:
Model Systems for the
protein folding problem
Jason Crain
University of Edinburgh
IBM T.J. Watson Research Center
(May-October,2004)
Feb 10, 2004
Feb 10, 2004
Team Talent
Do we get hydrophobic / hydrophilic interactions right in
simple systems?
Transition to hydrophilic exterior is not simple – shows common features
B. David Silverman, Ruhong Zhou
"Hydrophobic moments of protein structures: Spatially profiling the
distribution", Proc. Natl. Acad. Sci. U.S.A. 98, 4996-5001, (2001).
Team+Talent
Feb 10, 2004
IBM –Bioinformatics,
Computational Biology
Physical Sciences
Micro-segregation and mesoscale structure in simple aqueous
alcohols
Dixit & Crain Nature, 2002
Dixit & Crain Europhys. Lett. 2002
Experiment
Simulations
(iso-sub ND)
(Classical MD)
Experiment & simulation (DFT) in
Good agreement on local
structure(PRL, 2004 submitted)
Modifications to water structure
(Crain et al. Research Developments in
Molecular Physics,2004)
Feb 10, 2004
Team Talent
2-phase Percolation
(Dougan, Soper &
Crain, Nature Submitted 2004)
Toward “real” biology: isomerization of
aqueous peptide fragments
• The Model sysetm
– N-methylacetamide - consisting of a single peptide
unit
– trialanine
• New IBM Research – Edinburgh project
Feb 10, 2004
Team Talent