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choderalab / mcce-charges

generating ligand charges
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His-peptides #42

Open jchodera opened 8 years ago

jchodera commented 8 years ago

In our discussion with @mrgunner, she indicated she would like to continue to explore the (His)_n peptides.

Can you take a look at the files in this directory and see if you need me to generate anything else here?

bas-rustenburg commented 8 years ago

@jchodera It was also suggested running Epik at more than one pH so we can investigate whether the energies it outputs make sense.

jchodera commented 8 years ago

Got it! I can do that.

jchodera commented 8 years ago

Was this just for His peptides or imatinib as well?

jchodera commented 8 years ago

OK, I now have a pH sweep for HIS and HIS-HIS in this directory.