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

Post date: May 30, 2014 6:32:07 PM

Main workshop site: http://www.alchemistry.org/wiki/2014_Workshop_on_Free_Energy_Methods_in_Drug_Design

Extending Binding free energy calculations to large, flexible molecules

Emilio Gallicchio

egallicchio@brooklyn.cuny.edu,

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.