mrgunner
commented
8 years ago OK. We can check that as well. However, all the ones i looked at the EPIC energy for the tautomers (with the same charge) are not very different. The big ∆G’s are between objects of different charge. So the energy errors should be modest - now i guess if one tautomer presents a great interaction, which you would miss with the other…
The lack of charge changes on the protein is really interesting. We should see if it holds up. But we have 40% with inhibitor changing charge.
m
On May 26, 2016, at 8:08 PM, John Chodera notifications@github.com wrote:
Thanks!
In addition to the total change in ligand or protein charge, we're looking for anything where the ligand populates a mixture of protonation states while bound, as well as anything where the mixture ratio changes from solution to bound. Both of these are important too!
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Thanks!
In addition to the total change in ligand or protein charge, we're looking for anything where the ligand populates a mixture of protonation states while bound, as well as anything where the mixture ratio changes from solution to bound. Both of these are important too!