Life Sciences:

1
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
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
Micro-segregation and mesoscale structure in
simple aqueous alcohols Dixit Crain Nature,
2002 Dixit Crain Europhys. Lett. 2002
Experiment (iso-sub ND)
Simulations (Classical MD)
Experiment simulation (DFT) in Good agreement
on local structure(PRL, 2004 submitted) Modificat
ions to water structure (Crain et al. Research
Developments in Molecular Physics,2004) 2-phase
Percolation (Dougan, Soper Crain, Nature
Submitted 2004)
4
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