ATM for Macromolecular Complexes

The Alchemical Transfer dual-topology algorithm is useful for treating difficult transformations, such as scaffold hopping, but it is not suitable for large molecules, including peptides and proteins. In a recent study, we presented a coordinate swapping algorithm applicable to congeneric ligands and protein mutations that reduces the transfer to only the side chain being modified.  This is a significant advance that enables the study of macromolecular complexes using ATM! LinkedIn post

Check out our tutorial on GitHub