We've shared on Figshare a microsecond trajectory of the human tyrosine kinase ABL1 kinase domain generated by our lab on Folding@home for an openpathsampling-related project, but we figured this may be of general interest! Thanks to postdoc Sonya Hanson for putting this together.
Several members of the lab (John Chodera, Sonya Hanson, Patrick Grinaway, and Julie Behr) are here at Mount Snow, VT for the Computer Aided Drug Discovery Gordon Research Conference (CADD GRC).
A number of folks have asked for copies of our posters, so here they are!
- John Chodera - YANK, an open-source GPU-accelerated Python framework for alchemical free energy calculations
- Julie Behr - Finding resistance mutations with alchemical free energy calculations
- Sonya Hanson - Comparing measured and calculated free energies of binding using high-throughput fluorescence-based measurements of kinase inhibitor affinity