Very glad to introduce LAO+, the next step in alchemical free energy calculation for challenging cases - from the collaboration with @jppiquem.bsky.social and coworkers.
arxiv.org
LAO+: Focused, Multi-Replica Accelerated Orthogonal Sampling for Robust Binding Free Energy Predictions
We introduce Lambda-ABF-OPES+ ($\text{LAO+}$), a multi-replica framework for absolute binding free energy (ABFE) calculations that accelerates both the alchemical transformation and the slow ``orthogo...