New paper with the @qubit-pharma.bsky.social team led by Narjes Ansari, just published @commschem.nature.com : "Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations".
#compchem #compchemsky #compbio
www.nature.com/articles/s42...
nature.com
Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations - Communications Chemistry
Relative Binding Free Energy (RBFE) calculations are essential for drug discovery but are often hindered by high computational costs and limited reliability for complex transformations. Here, the auth...
