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Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations [PDF]

open access: yesarXiv
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 ligands to two arbitrary receptors. The receptor hopping protocol, where a ligand is alchemically transferred from one receptor to another in one simulation, directly yields the ...
arxiv  

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