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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