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MobleyLab / benchmarksets

Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
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gdcc-set2 and CB experimental Delta H is missing #73

Closed saharctech closed 3 years ago

saharctech commented 3 years ago

Dear Mobley's team,

This is not really an issue and more like a request. I am using the host-guest system for my research and I need Experimental Delta H results. I realized that Delta H results are missing for gdcc-set2, CB set1 and CB set 2 and I was wondering if you will be able to provide it. I appreciate your support on this.

Best regards, Sahar

mkgilson commented 3 years ago

Hi Sahar,

For the Cyclodextrins, I think this may have the data you want: https://link.springer.com/article/10.1007/s10822-020-00350-w

Let me know. regards Mike

On 9/3/2021 1:56 PM, Sahar RZ wrote:

Dear Mobley's team,

This is not really an issue and more like a request. I am using the host-guest system for my research and I need Experimental Delta H results. I realized that Delta H results are missing for gdcc-set2, CB set1 and CB set 2 and I was wondering if you will be able to provide it. I appreciate your support on this.

Best regards, Sahar

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nhenriksen commented 3 years ago

@mkgilson The cyclodextrins have the dH data listed in their respective README documents.

@SaharRohaniZ I believe experimental dH's were not reported for the other sets.

davidlmobley commented 3 years ago

@SaharRohaniZ Niel is probably correct that these were not reported for the other cases, but you're welcome to check the source literature to make sure. If you do find them, you're welcome to report back with them (or better yet submit a pull request) and we could include them.

saharctech commented 3 years ago

@mkgilson The cyclodextrins have the dH data listed in their respective README documents.

@SaharRohaniZ I believe experimental dH's were not reported for the other sets.

@nhenriksen dH's are populated for gdcc-set1 but not gdcc-set2. If I find it anywhere I will submit a Pull Request as @davidlmobley suggested. Thanks for your prompt response everyone.