LAO+: Focused, Multi-Replica Accelerated Orthogonal Sampling for Robust Binding Free Energy Predictions
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 ``orthogonal''motions coupled to it, is introduced, making accurate ABFE calculations practical for drug discovery.
Narjes Ansari, Florent Hédin, Jérôme Hénin et al.
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