Feb 10, 2004 Team Talent

Life Sciences:

Model Systems for the protein folding problem

Jason CrainUniversity 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 featuresB. David Silverman, Ruhong Zhou "Hydrophobic moments of protein structures: Spatially profiling the distribution", Proc. Natl. Acad. Sci. U.S.A. 98, 4996-5001, (2001). IBM –Bioinformatics, Computational Biology + Physical Sciences

Feb 10, 2004 Team Talent

Micro-segregation and mesoscale structure in simple aqueous alcoholsDixit & Crain Nature, 2002Dixit & Crain Europhys. Lett. 2002

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)

2-phase Percolation (Dougan, Soper & Crain, Nature Submitted 2004)

Experiment(iso-sub ND)Simulations

(Classical MD)

Feb 10, 2004 Team Talent

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