Check out our new paper in #PCCP as part of the SAMPL Challenges: SAMPL9 collection:

Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge. Hurley, M.F., Raddi, R.M., Pattis, J.G. and Voelz. Phys. Chem. Chem. Phys. (2023), 25, 32393-32406
https://doi.org/10.1039/D3CP02197A

#chemistry #compchem #FEP #FreeEnergy #drugdesign #biophysics #foldingathome #RSC

@EllisCrawford
My group and collaborators are participating to #LatinXChem22
Hundreds of posters there, great science
Also supported by #RSC #PCCP👍