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
Extending Binding free energy calculations to large, flexible molecules
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.