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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.
Zn-metalloproteins play vital roles in numerous metabolic processes, making them high-value targets for structure-based drug design. To advance these efforts, it is useful to unravel the individual components of the intermolecular interaction energies (DE) that stabilize the Znbinding cavity, both in the absence and pr...
AMOEBA + NN, a machine-learning-augmented polarizable potential, is presented, to investigate Cu2+ solvation in NH3 and H2O and mixed environments and provides a unified, computationally efficient framework for describing the structural, dynamic, and thermodynamic observables of transition metal coordination.
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