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choderalab / brokenyank

YANK: GPU-accelerated calculation of ligand binding affinities
GNU Lesser General Public License v3.0
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Feature request: Protein mutations #2

Open jchodera opened 11 years ago

jchodera commented 11 years ago

Several laboratories would like to use YANK for computing free energy differences upon protein mutations, either for peptide ligands or protein targets.

This functionality would require a way to modify OpenMM topologies to allow alchemical transformation of protein sidechains from one residue identity to another.

vvoelz commented 11 years ago

I agree this would be an extremely useful feature!