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physics.chem-ph2024
Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer with Coordinate Swapping Method
Emilio Gallicchio
We present the Alchemical Transfer with Coordinate Swapping (ATS) method to enable the calculation of the relative binding free energies between large congeneric ligands and single…
physics.chem-ph2024
Potential Distribution Theory of Alchemical Transfer
Solmaz Azimi, Emilio Gallicchio
We present an analytical description of the Alchemical Transfer Method (ATM) for molecular binding using the Potential Distribution Theory (PDT) formalism. ATM models the binding f…
physics.chem-ph2024★ 1 cited
Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations
Solmaz Azimi, Emilio Gallicchio
We present receptor hopping and receptor swapping free energy estimation protocols based on the Alchemical Transfer Method (ATM) to model the binding selectivity of a set of ligand…