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MobleyLab / benchmarksets

Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
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Typo in reference for Lysozyme L99A/M102Q - catechol experimental value? #63

Closed andrrizzi closed 6 years ago

andrrizzi commented 6 years ago

The reference for the binding free energy of catechol to T4 L99A/M102Q in Table VIII is indicated to be [224]. I took a look at the original paper to figure out buffer conditions, but I couldn't find a reference to ITC measurements with catechol (see Table 3 in [224]). Also, in the benchmark sets paper, catechol is the only compound coming from [224] with an error associated with the experimental binding free energy.

Is it possible that this is a typo? It could be that the value comes from [19] instead.

davidlmobley commented 6 years ago

It's very possible this is a typo. The value matches that in [19]?

Apologies, I somehow missed this when you submitted it.

andrrizzi commented 6 years ago

It's very possible this is a typo. The value matches that in [19]?

Correct! However, I believe that the free energy for phenol used [19] was taken from [224] so I'm not 100% sure about its original provenience.

davidlmobley commented 6 years ago

Yes, you're right, @andrrizzi -- the value for catechol comes from [19]. That's why it's not listed in the Shoichet lab lysozyme take-aways page, as their spreadsheet has not been updated since this data was published.

I'll do a PR to correct. Thanks.