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Cyclodextrin fixes #42
Merged
davidlmobley
merged 12 commits into
samplchallenges:master
from
slochower:cyclodextrin-fixes
Sep 27, 2019
Merged
Cyclodextrin fixes #42
davidlmobley
merged 12 commits into
samplchallenges:master
from
slochower:cyclodextrin-fixes
Sep 27, 2019
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davidlmobley
approved these changes
Sep 27, 2019
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Thanks, @slochower ! This looks good except that I'll update the main README.md to reflect these changes.
Ah, this is from a fork, so I'll merge this first and THEN update the README.md. |
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This PR:
MGLab 23
andMGLab 24
.MGLab 23
was neutral and now it is -2;MGLab 24
was +1 and it is now neutral. @brandrade and I checked the pKa's with Marvin of all the side chains with Marvin. ForMGLab 23
, we determined that both carboxylates should be deprotonated. ForMGLab 24
, we also deprotonated the carboxylate (MGLab 24
is zwitterionic, and the existing protonation of the amine was correct.).host_guest_description.md
.UNK
andMGO
residue names.HQ
which should correspond to a carbon. This has been mapped to atom nameC9
. This issue arose from the use MOE to build side chains from existing hydroxyls without changing the hydrogen atom name.