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PROTEIN FOLDING IN VIRTUO:

Predicting the three-dimensional shape that a given protein takes upon folding. Methodology based upon Molecular Dynamics simulations (i.e. "in virtuo") using a Generalized Born implicit solvation model.

  • Folding of protein A (46 residues, three-helix bundle) in virtuo. A movie.

  • Final stages of protein A folding. Energy profile.