1. Feb 10, 2004 Team Talent 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

2. 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). IBM –Bioinformatics, Computational Biology + Physical Sciences

3. Feb 10, 2004 Team Talent Micro-segregation and mesoscale structure in simple aqueous alcohols Dixit & Crain Nature, 2002 Dixit & 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)

4. 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