IBM and NeSC workshop on Protein Science
National e-Science Centre, Edinburgh, March
15-16 2002
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Protein folding: synergy between experiment and simulation A. Fersht Protein folding and unfolding are fundamental processes in the cell that have been very difficult to characterize in detail, even in vitro. Experimental methods, based mainly on using engineered mutations as precisely targeted probes (F-value analysis), are defining the structures of intermediates and transition states in folding and unfolding pathways at near atomic resolution. Molecular dynamics simulations are being used to unravel whole pathways of unfolding. When combined together, and backed up by NMR, experiment and simulation define protein folding events at atomic resolution that are directly applicable to protein folding, misfolding, trafficking and degradation in the cell. Reference: Protein folding and unfolding at atomic resolution: A.R. Fersht and V. Daggett, Cell, in press (2002).
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