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Presentation at the Workshop on Free Energy Methods in Drug Design - Boston May 19-21, 2014

posted May 30, 2014, 11:32 AM by Emilio Gallicchio   [ updated May 30, 2014, 12:22 PM ]

Main workshop site:

Extending Binding free energy calculations to large, flexible molecules

Emilio Gallicchio, 

pdf of slides

Movie of trajectory shown as part of the presentation:


BEDAM trajectory of the TTR peptide binding to the leading edge of the amyloid protofilament. In addition to the canonical β-sheet, the peptide binds in curled-up conformations at both ends. See Fitzpatrick et al PNAS 2013 for an in depth discussion of TTR amyloid fibrils.