fix bonds and protonation for BRD4 ligand 5#74
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GHeinzelmann wants to merge 2 commits intomasterfrom
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For posterity, can you explain what you're correcting and why? Also, were the reported calculations affected? |
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Hi. I made the change suggested by David Huggins, which was changing the NAL-CAO bond to a double bond on ligand 5 from the BRD4 set, thus also removing two hydrogens from this molecule. There were no free energy calculations performed for this particular ligand, it was only added to the benchmark as a model system. |
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